# Electronic Supplementary Material (ESI) for Dalton Transactions # This journal is © The Royal Society of Chemistry 2012 data_global _journal_name_full 'Dalton Trans.' _journal_coden_cambridge 0222 _journal_year ? _journal_volume ? _journal_page_first ? _publ_contact_author_name 'Goutam Lahiri ' _publ_contact_author_email lahiri@chem.iitb.ac.in _publ_author_name G.Lahiri data_1 _database_code_depnum_ccdc_archive 'CCDC 861089' #TrackingRef '- 1.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C34 H30 Cl2 N6 O4 Ru2' _chemical_formula_weight 859.68 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Monoclinic _symmetry_space_group_name_H-M 'P 21/c' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' _cell_length_a 12.2324(3) _cell_length_b 8.4934(2) _cell_length_c 15.8447(5) _cell_angle_alpha 90.00 _cell_angle_beta 94.136(3) _cell_angle_gamma 90.00 _cell_volume 1641.89(8) _cell_formula_units_Z 2 _cell_measurement_temperature 150(2) _cell_measurement_reflns_used 6233 _cell_measurement_theta_min 3.2398 _cell_measurement_theta_max 32.7707 _exptl_crystal_description block _exptl_crystal_colour black _exptl_crystal_size_max 0.28 _exptl_crystal_size_mid 0.23 _exptl_crystal_size_min 0.21 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.739 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 860 _exptl_absorpt_coefficient_mu 1.132 _exptl_absorpt_correction_T_min 0.7422 _exptl_absorpt_correction_T_max 0.7970 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; CrysAlis RED, Oxford Diffraction Ltd., Version 1.171.31.7 (release 18-10-2006 CrysAlis171 .NET) (compiled Oct 18 2006,16:28:17) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. ; _diffrn_ambient_temperature 150(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'Enhance (Mo) X-ray Source' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'OXFORD DIFFRACTION XCALIBUR-S' _diffrn_measurement_method \w/q-scan _diffrn_detector_area_resol_mean 15.9948 _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 11933 _diffrn_reflns_av_R_equivalents 0.0480 _diffrn_reflns_av_sigmaI/netI 0.0484 _diffrn_reflns_limit_h_min -14 _diffrn_reflns_limit_h_max 14 _diffrn_reflns_limit_k_min -10 _diffrn_reflns_limit_k_max 9 _diffrn_reflns_limit_l_min -18 _diffrn_reflns_limit_l_max 18 _diffrn_reflns_theta_min 3.24 _diffrn_reflns_theta_max 25.00 _reflns_number_total 2887 _reflns_number_gt 2204 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'CrysAlis CCD, Oxford Diffraction Ltd.,' _computing_cell_refinement 'CrysAlis RED, Oxford Diffraction Ltd.,' _computing_data_reduction 'CrysAlis RED, Oxford Diffraction Ltd.,' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1997)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics Ortep3 _computing_publication_material Shelx97 _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0347P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment riding _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 2887 _refine_ls_number_parameters 219 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0432 _refine_ls_R_factor_gt 0.0293 _refine_ls_wR_factor_ref 0.0648 _refine_ls_wR_factor_gt 0.0628 _refine_ls_goodness_of_fit_ref 0.941 _refine_ls_restrained_S_all 0.941 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Ru1 Ru 0.26422(2) 0.36171(3) 0.423973(17) 0.01941(10) Uani 1 1 d . . . Cl1 Cl 0.17631(7) 0.59614(10) 0.37433(6) 0.0302(2) Uani 1 1 d . . . N1 N 0.3426(2) 0.3711(3) 0.31528(17) 0.0222(6) Uani 1 1 d . . . N2 N 0.3991(2) 0.4574(3) 0.46644(16) 0.0173(6) Uani 1 1 d . . . N3 N 0.2240(2) 0.4187(3) 0.54380(18) 0.0234(7) Uani 1 1 d . . . O1 O 0.33683(18) 0.1500(3) 0.45614(14) 0.0239(5) Uani 1 1 d . . . O2 O 0.12020(19) 0.2500(3) 0.38248(15) 0.0258(6) Uani 1 1 d . . . C1 C 0.2955(3) 0.3510(4) 0.2358(2) 0.0292(8) Uani 1 1 d . . . H1 H 0.2268 0.2990 0.2286 0.035 Uiso 1 1 calc R . . C2 C 0.3441(3) 0.4035(5) 0.1655(2) 0.0379(10) Uani 1 1 d . . . H2 H 0.3110 0.3834 0.1104 0.045 Uiso 1 1 calc R . . C3 C 0.4419(3) 0.4860(5) 0.1758(2) 0.0369(10) Uani 1 1 d . . . H3 H 0.4751 0.5268 0.1280 0.044 Uiso 1 1 calc R . . C4 C 0.4902(3) 0.5082(4) 0.2561(2) 0.0304(9) Uani 1 1 d . . . H4 H 0.5562 0.5671 0.2643 0.037 Uiso 1 1 calc R . . C5 C 0.4426(3) 0.4444(4) 0.3249(2) 0.0217(8) Uani 1 1 d . . . C6 C 0.4834(3) 0.4689(4) 0.4140(2) 0.0178(7) Uani 1 1 d . . . C7 C 0.4126(3) 0.4947(4) 0.5513(2) 0.0196(8) Uani 1 1 d . . . C8 C 0.3065(3) 0.4976(4) 0.5901(2) 0.0201(8) Uani 1 1 d . . . C9 C 0.2848(3) 0.5868(4) 0.6599(2) 0.0266(8) Uani 1 1 d . . . H9 H 0.3420 0.6452 0.6890 0.032 Uiso 1 1 calc R . . C10 C 0.1803(3) 0.5913(5) 0.6873(2) 0.0312(9) Uani 1 1 d . . . H10 H 0.1651 0.6512 0.7357 0.037 Uiso 1 1 calc R . . C11 C 0.0989(3) 0.5075(5) 0.6434(2) 0.0324(9) Uani 1 1 d . . . H11 H 0.0268 0.5063 0.6618 0.039 Uiso 1 1 calc R . . C12 C 0.1231(3) 0.4254(4) 0.5723(2) 0.0277(9) Uani 1 1 d . . . H12 H 0.0655 0.3704 0.5416 0.033 Uiso 1 1 calc R . . C13 C -0.0138(3) 0.0510(5) 0.3647(3) 0.0404(10) Uani 1 1 d . . . H13A H -0.0644 0.0898 0.4052 0.061 Uiso 1 1 calc R . . H13B H -0.0164 -0.0643 0.3629 0.061 Uiso 1 1 calc R . . H13C H -0.0353 0.0931 0.3083 0.061 Uiso 1 1 calc R . . C14 C 0.1014(3) 0.1041(4) 0.3917(2) 0.0258(8) Uani 1 1 d . . . C15 C 0.1774(3) -0.0062(4) 0.4227(2) 0.0307(9) Uani 1 1 d . . . H15 H 0.1512 -0.1110 0.4269 0.037 Uiso 1 1 calc R . . C16 C 0.2871(3) 0.0173(4) 0.4483(2) 0.0261(8) Uani 1 1 d . . . C17 C 0.3567(3) -0.1257(4) 0.4713(3) 0.0369(10) Uani 1 1 d . . . H17A H 0.4330 -0.0931 0.4836 0.055 Uiso 1 1 calc R . . H17B H 0.3523 -0.1999 0.4238 0.055 Uiso 1 1 calc R . . H17C H 0.3298 -0.1766 0.5213 0.055 Uiso 1 1 calc R . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Ru1 0.01816(15) 0.01604(15) 0.02351(16) -0.00021(13) -0.00221(10) -0.00170(13) Cl1 0.0274(5) 0.0198(5) 0.0420(5) 0.0023(4) -0.0072(4) 0.0004(4) N1 0.0220(15) 0.0180(15) 0.0255(15) -0.0018(13) -0.0057(12) 0.0014(13) N2 0.0201(15) 0.0135(14) 0.0182(15) 0.0015(12) 0.0006(12) 0.0016(12) N3 0.0191(16) 0.0216(15) 0.0296(16) 0.0048(13) 0.0008(13) -0.0015(13) O1 0.0220(13) 0.0172(12) 0.0318(13) 0.0010(11) -0.0043(10) -0.0027(11) O2 0.0215(13) 0.0215(14) 0.0338(14) 0.0000(11) -0.0027(11) -0.0023(11) C1 0.029(2) 0.029(2) 0.028(2) -0.0048(18) -0.0075(16) -0.0026(18) C2 0.041(2) 0.052(3) 0.020(2) -0.0069(18) -0.0048(18) -0.002(2) C3 0.036(2) 0.055(3) 0.020(2) 0.0013(19) 0.0037(18) -0.004(2) C4 0.026(2) 0.037(2) 0.027(2) 0.0004(18) 0.0007(17) -0.0044(18) C5 0.0205(19) 0.0190(19) 0.0250(19) -0.0034(15) -0.0017(15) 0.0037(15) C6 0.0163(17) 0.0162(17) 0.0212(18) 0.0015(14) 0.0032(14) -0.0026(14) C7 0.0235(19) 0.0160(18) 0.0192(19) 0.0011(14) 0.0010(15) 0.0014(15) C8 0.0205(18) 0.0194(18) 0.0206(18) 0.0018(15) 0.0017(15) -0.0014(15) C9 0.0232(19) 0.028(2) 0.028(2) 0.0001(16) -0.0037(16) 0.0014(16) C10 0.029(2) 0.038(2) 0.027(2) -0.0044(17) 0.0022(17) 0.0055(18) C11 0.0187(19) 0.046(2) 0.033(2) 0.0052(19) 0.0068(17) 0.0027(18) C12 0.0199(19) 0.033(2) 0.030(2) 0.0047(17) -0.0007(16) -0.0038(16) C13 0.030(2) 0.029(2) 0.060(3) -0.005(2) -0.008(2) -0.0060(19) C14 0.028(2) 0.020(2) 0.030(2) -0.0043(15) 0.0002(16) -0.0031(16) C15 0.030(2) 0.0163(19) 0.045(2) -0.0008(17) -0.0012(19) -0.0032(17) C16 0.029(2) 0.022(2) 0.028(2) -0.0001(16) 0.0025(16) 0.0023(17) C17 0.037(2) 0.023(2) 0.048(2) 0.0012(19) -0.0127(19) -0.0003(19) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Ru1 N2 1.918(3) . ? Ru1 N1 2.032(3) . ? Ru1 N3 2.053(3) . ? Ru1 O1 2.053(2) . ? Ru1 O2 2.066(2) . ? Ru1 Cl1 2.3702(9) . ? N1 C1 1.357(4) . ? N1 C5 1.372(4) . ? N2 C6 1.373(4) . ? N2 C7 1.379(4) . ? N3 C12 1.345(4) . ? N3 C8 1.378(4) . ? O1 C16 1.283(4) . ? O2 C14 1.271(4) . ? C1 C2 1.374(5) . ? C1 H1 0.9500 . ? C2 C3 1.386(5) . ? C2 H2 0.9500 . ? C3 C4 1.378(5) . ? C3 H3 0.9500 . ? C4 C5 1.383(5) . ? C4 H4 0.9500 . ? C5 C6 1.477(5) . ? C6 C7 1.385(4) 3_666 ? C7 C6 1.385(4) 3_666 ? C7 C8 1.475(5) . ? C8 C9 1.382(5) . ? C9 C10 1.380(5) . ? C9 H9 0.9500 . ? C10 C11 1.372(5) . ? C10 H10 0.9500 . ? C11 C12 1.375(5) . ? C11 H11 0.9500 . ? C12 H12 0.9500 . ? C13 C14 1.512(5) . ? C13 H13A 0.9800 . ? C13 H13B 0.9800 . ? C13 H13C 0.9800 . ? C14 C15 1.384(5) . ? C15 C16 1.388(5) . ? C15 H15 0.9500 . ? C16 C17 1.512(5) . ? C17 H17A 0.9800 . ? C17 H17B 0.9800 . ? C17 H17C 0.9800 . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag N2 Ru1 N1 80.44(11) . . ? N2 Ru1 N3 80.39(11) . . ? N1 Ru1 N3 158.99(11) . . ? N2 Ru1 O1 86.47(10) . . ? N1 Ru1 O1 91.30(10) . . ? N3 Ru1 O1 96.03(10) . . ? N2 Ru1 O2 177.23(10) . . ? N1 Ru1 O2 101.07(10) . . ? N3 Ru1 O2 98.45(10) . . ? O1 Ru1 O2 91.17(9) . . ? N2 Ru1 Cl1 96.81(8) . . ? N1 Ru1 Cl1 85.20(8) . . ? N3 Ru1 Cl1 88.60(8) . . ? O1 Ru1 Cl1 174.73(7) . . ? O2 Ru1 Cl1 85.65(7) . . ? C1 N1 C5 118.4(3) . . ? C1 N1 Ru1 125.9(2) . . ? C5 N1 Ru1 113.3(2) . . ? C6 N2 C7 122.1(3) . . ? C6 N2 Ru1 118.8(2) . . ? C7 N2 Ru1 118.6(2) . . ? C12 N3 C8 117.1(3) . . ? C12 N3 Ru1 127.4(2) . . ? C8 N3 Ru1 113.1(2) . . ? C16 O1 Ru1 123.5(2) . . ? C14 O2 Ru1 124.6(2) . . ? N1 C1 C2 122.2(3) . . ? N1 C1 H1 118.9 . . ? C2 C1 H1 118.9 . . ? C1 C2 C3 119.2(3) . . ? C1 C2 H2 120.4 . . ? C3 C2 H2 120.4 . . ? C4 C3 C2 119.2(4) . . ? C4 C3 H3 120.4 . . ? C2 C3 H3 120.4 . . ? C3 C4 C5 119.9(4) . . ? C3 C4 H4 120.1 . . ? C5 C4 H4 120.1 . . ? N1 C5 C4 120.9(3) . . ? N1 C5 C6 114.0(3) . . ? C4 C5 C6 124.5(3) . . ? N2 C6 C7 118.9(3) . 3_666 ? N2 C6 C5 110.6(3) . . ? C7 C6 C5 130.4(3) 3_666 . ? N2 C7 C6 118.7(3) . 3_666 ? N2 C7 C8 111.3(3) . . ? C6 C7 C8 129.9(3) 3_666 . ? N3 C8 C9 121.1(3) . . ? N3 C8 C7 113.7(3) . . ? C9 C8 C7 124.6(3) . . ? C10 C9 C8 120.2(3) . . ? C10 C9 H9 119.9 . . ? C8 C9 H9 119.9 . . ? C11 C10 C9 118.7(3) . . ? C11 C10 H10 120.7 . . ? C9 C10 H10 120.7 . . ? C10 C11 C12 119.2(3) . . ? C10 C11 H11 120.4 . . ? C12 C11 H11 120.4 . . ? N3 C12 C11 123.6(3) . . ? N3 C12 H12 118.2 . . ? C11 C12 H12 118.2 . . ? C14 C13 H13A 109.5 . . ? C14 C13 H13B 109.5 . . ? H13A C13 H13B 109.5 . . ? C14 C13 H13C 109.5 . . ? H13A C13 H13C 109.5 . . ? H13B C13 H13C 109.5 . . ? O2 C14 C15 125.4(3) . . ? O2 C14 C13 115.5(3) . . ? C15 C14 C13 119.1(3) . . ? C14 C15 C16 128.1(3) . . ? C14 C15 H15 116.0 . . ? C16 C15 H15 116.0 . . ? O1 C16 C15 126.6(3) . . ? O1 C16 C17 115.3(3) . . ? C15 C16 C17 118.1(3) . . ? C16 C17 H17A 109.5 . . ? C16 C17 H17B 109.5 . . ? H17A C17 H17B 109.5 . . ? C16 C17 H17C 109.5 . . ? H17A C17 H17C 109.5 . . ? H17B C17 H17C 109.5 . . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag N2 Ru1 N1 C1 -165.5(3) . . . . ? N3 Ru1 N1 C1 -141.1(3) . . . . ? O1 Ru1 N1 C1 108.3(3) . . . . ? O2 Ru1 N1 C1 16.8(3) . . . . ? Cl1 Ru1 N1 C1 -67.8(3) . . . . ? N2 Ru1 N1 C5 -3.5(2) . . . . ? N3 Ru1 N1 C5 21.0(4) . . . . ? O1 Ru1 N1 C5 -89.7(2) . . . . ? O2 Ru1 N1 C5 178.9(2) . . . . ? Cl1 Ru1 N1 C5 94.3(2) . . . . ? N1 Ru1 N2 C6 -7.7(2) . . . . ? N3 Ru1 N2 C6 -179.1(2) . . . . ? O1 Ru1 N2 C6 84.2(2) . . . . ? O2 Ru1 N2 C6 116(2) . . . . ? Cl1 Ru1 N2 C6 -91.6(2) . . . . ? N1 Ru1 N2 C7 -179.9(2) . . . . ? N3 Ru1 N2 C7 8.7(2) . . . . ? O1 Ru1 N2 C7 -88.0(2) . . . . ? O2 Ru1 N2 C7 -57(2) . . . . ? Cl1 Ru1 N2 C7 96.1(2) . . . . ? N2 Ru1 N3 C12 163.8(3) . . . . ? N1 Ru1 N3 C12 139.4(3) . . . . ? O1 Ru1 N3 C12 -110.8(3) . . . . ? O2 Ru1 N3 C12 -18.7(3) . . . . ? Cl1 Ru1 N3 C12 66.7(3) . . . . ? N2 Ru1 N3 C8 2.5(2) . . . . ? N1 Ru1 N3 C8 -22.0(4) . . . . ? O1 Ru1 N3 C8 87.8(2) . . . . ? O2 Ru1 N3 C8 179.9(2) . . . . ? Cl1 Ru1 N3 C8 -94.7(2) . . . . ? N2 Ru1 O1 C16 176.5(3) . . . . ? N1 Ru1 O1 C16 -103.1(3) . . . . ? N3 Ru1 O1 C16 96.6(3) . . . . ? O2 Ru1 O1 C16 -2.0(3) . . . . ? Cl1 Ru1 O1 C16 -54.8(9) . . . . ? N2 Ru1 O2 C14 -24(2) . . . . ? N1 Ru1 O2 C14 99.1(3) . . . . ? N3 Ru1 O2 C14 -88.8(3) . . . . ? O1 Ru1 O2 C14 7.5(3) . . . . ? Cl1 Ru1 O2 C14 -176.7(3) . . . . ? C5 N1 C1 C2 -0.9(5) . . . . ? Ru1 N1 C1 C2 160.3(3) . . . . ? N1 C1 C2 C3 -3.0(6) . . . . ? C1 C2 C3 C4 2.5(6) . . . . ? C2 C3 C4 C5 1.8(6) . . . . ? C1 N1 C5 C4 5.4(5) . . . . ? Ru1 N1 C5 C4 -158.2(3) . . . . ? C1 N1 C5 C6 176.5(3) . . . . ? Ru1 N1 C5 C6 13.0(3) . . . . ? C3 C4 C5 N1 -5.9(5) . . . . ? C3 C4 C5 C6 -176.0(4) . . . . ? C7 N2 C6 C7 5.9(5) . . . 3_666 ? Ru1 N2 C6 C7 -166.0(2) . . . 3_666 ? C7 N2 C6 C5 -171.8(3) . . . . ? Ru1 N2 C6 C5 16.3(3) . . . . ? N1 C5 C6 N2 -18.6(4) . . . . ? C4 C5 C6 N2 152.2(3) . . . . ? N1 C5 C6 C7 164.1(3) . . . 3_666 ? C4 C5 C6 C7 -25.2(6) . . . 3_666 ? C6 N2 C7 C6 -5.9(5) . . . 3_666 ? Ru1 N2 C7 C6 166.0(2) . . . 3_666 ? C6 N2 C7 C8 170.7(3) . . . . ? Ru1 N2 C7 C8 -17.3(3) . . . . ? C12 N3 C8 C9 -3.6(5) . . . . ? Ru1 N3 C8 C9 159.8(3) . . . . ? C12 N3 C8 C7 -175.6(3) . . . . ? Ru1 N3 C8 C7 -12.1(3) . . . . ? N2 C7 C8 N3 18.7(4) . . . . ? C6 C7 C8 N3 -165.2(3) 3_666 . . . ? N2 C7 C8 C9 -153.0(3) . . . . ? C6 C7 C8 C9 23.2(6) 3_666 . . . ? N3 C8 C9 C10 3.6(5) . . . . ? C7 C8 C9 C10 174.7(3) . . . . ? C8 C9 C10 C11 -0.9(5) . . . . ? C9 C10 C11 C12 -1.7(6) . . . . ? C8 N3 C12 C11 0.9(5) . . . . ? Ru1 N3 C12 C11 -159.8(3) . . . . ? C10 C11 C12 N3 1.7(6) . . . . ? Ru1 O2 C14 C15 -7.2(5) . . . . ? Ru1 O2 C14 C13 173.9(2) . . . . ? O2 C14 C15 C16 -0.9(6) . . . . ? C13 C14 C15 C16 178.0(4) . . . . ? Ru1 O1 C16 C15 -4.2(5) . . . . ? Ru1 O1 C16 C17 177.0(2) . . . . ? C14 C15 C16 O1 7.5(6) . . . . ? C14 C15 C16 C17 -173.7(4) . . . . ? _diffrn_measured_fraction_theta_max 0.998 _diffrn_reflns_theta_full 25.00 _diffrn_measured_fraction_theta_full 0.998 _refine_diff_density_max 0.471 _refine_diff_density_min -0.336 _refine_diff_density_rms 0.083 # Attachment '- 2.cif' data_2 _database_code_depnum_ccdc_archive 'CCDC 861090' #TrackingRef '- 2.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C38 H38 Cl2 N6 O4 Ru2' _chemical_formula_weight 915.78 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Triclinic _symmetry_space_group_name_H-M 'P -1' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 8.8953(2) _cell_length_b 9.2556(2) _cell_length_c 11.3444(3) _cell_angle_alpha 101.726(2) _cell_angle_beta 99.723(2) _cell_angle_gamma 98.659(2) _cell_volume 884.68(4) _cell_formula_units_Z 1 _cell_measurement_temperature 150(2) _cell_measurement_reflns_used 6039 _cell_measurement_theta_min 3.2746 _cell_measurement_theta_max 32.8212 _exptl_crystal_description block _exptl_crystal_colour BLACK _exptl_crystal_size_max 0.33 _exptl_crystal_size_mid 0.27 _exptl_crystal_size_min 0.21 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.719 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 462 _exptl_absorpt_coefficient_mu 1.056 _exptl_absorpt_correction_T_min 0.7219 _exptl_absorpt_correction_T_max 0.8087 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; CrysAlis RED, Oxford Diffraction Ltd., Version 1.171.31.7 (release 18-10-2006 CrysAlis171 .NET) (compiled Oct 18 2006,16:28:17) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. ; _diffrn_ambient_temperature 150(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'Enhance (Mo) X-ray Source' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'OXFORD DIFFRACTION XCALIBUR-S' _diffrn_measurement_method \w/q-scan _diffrn_detector_area_resol_mean 15.9948 _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 6381 _diffrn_reflns_av_R_equivalents 0.0235 _diffrn_reflns_av_sigmaI/netI 0.0349 _diffrn_reflns_limit_h_min -10 _diffrn_reflns_limit_h_max 10 _diffrn_reflns_limit_k_min -10 _diffrn_reflns_limit_k_max 10 _diffrn_reflns_limit_l_min -13 _diffrn_reflns_limit_l_max 13 _diffrn_reflns_theta_min 3.28 _diffrn_reflns_theta_max 25.00 _reflns_number_total 3103 _reflns_number_gt 2718 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'CrysAlis CCD, Oxford Diffraction Ltd.,' _computing_cell_refinement 'CrysAlis RED, Oxford Diffraction Ltd.,' _computing_data_reduction 'CrysAlis RED, Oxford Diffraction Ltd.,' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1997)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics Ortep3 _computing_publication_material Shelx97 _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0333P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment riding _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 3103 _refine_ls_number_parameters 237 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0294 _refine_ls_R_factor_gt 0.0247 _refine_ls_wR_factor_ref 0.0601 _refine_ls_wR_factor_gt 0.0592 _refine_ls_goodness_of_fit_ref 1.038 _refine_ls_restrained_S_all 1.038 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Ru1 Ru 0.13044(2) 0.13980(3) 0.786968(18) 0.01612(8) Uani 1 1 d . . . Cl1 Cl 0.19275(8) -0.09870(8) 0.71146(6) 0.02435(16) Uani 1 1 d . . . O1 O 0.07824(19) 0.3461(2) 0.85076(15) 0.0203(4) Uani 1 1 d . . . O2 O 0.2111(2) 0.2167(2) 0.64358(16) 0.0226(4) Uani 1 1 d . . . N1 N -0.1008(2) 0.0842(3) 0.70692(18) 0.0177(5) Uani 1 1 d . . . N2 N 0.0533(2) 0.0667(2) 0.91528(18) 0.0152(5) Uani 1 1 d . . . N3 N 0.3271(2) 0.1986(3) 0.91920(19) 0.0176(5) Uani 1 1 d . . . C1 C -0.1692(3) 0.1147(3) 0.6025(2) 0.0201(6) Uani 1 1 d . . . H1 H -0.1090 0.1291 0.5428 0.024 Uiso 1 1 calc R . . C2 C -0.3236(3) 0.1259(3) 0.5786(2) 0.0223(6) Uani 1 1 d . . . H2 H -0.3690 0.1460 0.5030 0.027 Uiso 1 1 calc R . . C3 C -0.4118(3) 0.1076(3) 0.6656(2) 0.0222(6) Uani 1 1 d . . . H3 H -0.5168 0.1203 0.6531 0.027 Uiso 1 1 calc R . . C4 C -0.3434(3) 0.0702(3) 0.7716(2) 0.0188(6) Uani 1 1 d . . . H4 H -0.4021 0.0571 0.8326 0.023 Uiso 1 1 calc R . . C5 C -0.1908(3) 0.0520(3) 0.7891(2) 0.0166(6) Uani 1 1 d . . . C6 C -0.1040(3) 0.0147(3) 0.8988(2) 0.0156(6) Uani 1 1 d . . . C7 C 0.1581(3) 0.0606(3) 1.0177(2) 0.0158(6) Uani 1 1 d . . . C8 C 0.3121(3) 0.1515(3) 1.0245(2) 0.0172(6) Uani 1 1 d . . . C9 C 0.4288(3) 0.2047(3) 1.1295(2) 0.0222(6) Uani 1 1 d . . . H9 H 0.4161 0.1752 1.2032 0.027 Uiso 1 1 calc R . . C10 C 0.5631(3) 0.2998(3) 1.1277(3) 0.0262(7) Uani 1 1 d . . . H10 H 0.6441 0.3338 1.1989 0.031 Uiso 1 1 calc R . . C11 C 0.5779(3) 0.3446(3) 1.0211(3) 0.0263(7) Uani 1 1 d . . . H11 H 0.6697 0.4094 1.0172 0.032 Uiso 1 1 calc R . . C12 C 0.4580(3) 0.2943(3) 0.9205(2) 0.0225(6) Uani 1 1 d . . . H12 H 0.4677 0.3284 0.8482 0.027 Uiso 1 1 calc R . . C13 C -0.1876(3) 0.5093(4) 0.8153(3) 0.0351(8) Uani 1 1 d . . . H13A H -0.2290 0.4860 0.7265 0.053 Uiso 1 1 calc R . . H13B H -0.2384 0.5856 0.8571 0.053 Uiso 1 1 calc R . . H13C H -0.2077 0.4179 0.8457 0.053 Uiso 1 1 calc R . . C14 C -0.0129(3) 0.5688(3) 0.8413(3) 0.0271(7) Uani 1 1 d . . . H14A H 0.0090 0.6553 0.8038 0.033 Uiso 1 1 calc R . . H14B H 0.0280 0.6030 0.9311 0.033 Uiso 1 1 calc R . . C15 C 0.0644(3) 0.4442(3) 0.7875(2) 0.0213(6) Uani 1 1 d . . . C16 C 0.1102(3) 0.4433(3) 0.6753(2) 0.0229(6) Uani 1 1 d . . . H16 H 0.0910 0.5238 0.6382 0.027 Uiso 1 1 calc R . . C17 C 0.1817(3) 0.3353(4) 0.6121(2) 0.0230(6) Uani 1 1 d . . . C18 C 0.2254(4) 0.3586(4) 0.4924(3) 0.0370(8) Uani 1 1 d . . . H18A H 0.1396 0.3025 0.4232 0.044 Uiso 1 1 calc R . . H18B H 0.2354 0.4667 0.4927 0.044 Uiso 1 1 calc R . . C19 C 0.3715(4) 0.3102(4) 0.4700(3) 0.0419(9) Uani 1 1 d . . . H19A H 0.4577 0.3660 0.5373 0.063 Uiso 1 1 calc R . . H19B H 0.3919 0.3302 0.3920 0.063 Uiso 1 1 calc R . . H19C H 0.3615 0.2023 0.4659 0.063 Uiso 1 1 calc R . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Ru1 0.01548(12) 0.02099(14) 0.01370(12) 0.00820(9) 0.00392(8) 0.00240(8) Cl1 0.0304(4) 0.0256(4) 0.0207(3) 0.0086(3) 0.0079(3) 0.0092(3) O1 0.0216(9) 0.0234(12) 0.0175(9) 0.0084(8) 0.0045(7) 0.0037(8) O2 0.0231(10) 0.0290(12) 0.0211(10) 0.0131(9) 0.0088(8) 0.0070(9) N1 0.0187(11) 0.0196(13) 0.0143(11) 0.0054(9) 0.0034(9) 0.0005(9) N2 0.0155(10) 0.0166(13) 0.0140(11) 0.0058(9) 0.0025(8) 0.0019(9) N3 0.0169(11) 0.0214(13) 0.0183(11) 0.0095(10) 0.0069(9) 0.0052(9) C1 0.0216(13) 0.0242(16) 0.0135(13) 0.0067(11) 0.0019(10) -0.0001(12) C2 0.0256(14) 0.0225(16) 0.0168(13) 0.0091(12) -0.0031(11) 0.0008(12) C3 0.0181(13) 0.0240(17) 0.0225(14) 0.0072(12) -0.0014(11) 0.0010(12) C4 0.0187(13) 0.0207(16) 0.0175(13) 0.0057(11) 0.0047(11) 0.0023(11) C5 0.0181(13) 0.0158(15) 0.0150(13) 0.0053(11) 0.0014(10) 0.0003(11) C6 0.0166(12) 0.0177(15) 0.0123(12) 0.0038(11) 0.0032(10) 0.0021(11) C7 0.0163(12) 0.0168(15) 0.0144(12) 0.0039(11) 0.0024(10) 0.0037(11) C8 0.0177(12) 0.0182(15) 0.0169(13) 0.0062(11) 0.0041(10) 0.0035(11) C9 0.0228(14) 0.0239(17) 0.0198(14) 0.0094(12) 0.0017(11) 0.0018(12) C10 0.0207(14) 0.0269(18) 0.0273(15) 0.0085(13) -0.0030(12) -0.0008(12) C11 0.0182(13) 0.0281(18) 0.0307(16) 0.0097(14) 0.0032(12) -0.0029(12) C12 0.0226(14) 0.0237(16) 0.0238(14) 0.0104(12) 0.0088(11) 0.0015(12) C13 0.0371(17) 0.036(2) 0.0398(19) 0.0121(16) 0.0160(15) 0.0189(15) C14 0.0345(16) 0.0230(17) 0.0273(16) 0.0101(13) 0.0093(13) 0.0071(13) C15 0.0164(13) 0.0230(16) 0.0213(14) 0.0066(12) -0.0012(11) -0.0027(12) C16 0.0236(14) 0.0229(17) 0.0256(15) 0.0140(12) 0.0054(12) 0.0030(12) C17 0.0180(13) 0.0311(18) 0.0212(14) 0.0127(13) 0.0030(11) 0.0015(12) C18 0.0467(19) 0.044(2) 0.0328(17) 0.0272(16) 0.0165(15) 0.0146(17) C19 0.057(2) 0.041(2) 0.0396(19) 0.0195(16) 0.0260(17) 0.0144(17) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Ru1 N2 1.909(2) . ? Ru1 N3 2.025(2) . ? Ru1 N1 2.045(2) . ? Ru1 O1 2.050(2) . ? Ru1 O2 2.0924(18) . ? Ru1 Cl1 2.3820(8) . ? O1 C15 1.274(3) . ? O2 C17 1.271(4) . ? N1 C1 1.340(3) . ? N1 C5 1.375(3) . ? N2 C6 1.377(3) . ? N2 C7 1.378(3) . ? N3 C12 1.349(3) . ? N3 C8 1.373(3) . ? C1 C2 1.378(4) . ? C1 H1 0.9500 . ? C2 C3 1.381(4) . ? C2 H2 0.9500 . ? C3 C4 1.386(4) . ? C3 H3 0.9500 . ? C4 C5 1.380(3) . ? C4 H4 0.9500 . ? C5 C6 1.481(3) . ? C6 C7 1.392(4) 2_557 ? C7 C6 1.392(4) 2_557 ? C7 C8 1.476(3) . ? C8 C9 1.389(4) . ? C9 C10 1.379(4) . ? C9 H9 0.9500 . ? C10 C11 1.376(4) . ? C10 H10 0.9500 . ? C11 C12 1.371(4) . ? C11 H11 0.9500 . ? C12 H12 0.9500 . ? C13 C14 1.526(4) . ? C13 H13A 0.9800 . ? C13 H13B 0.9800 . ? C13 H13C 0.9800 . ? C14 C15 1.507(4) . ? C14 H14A 0.9900 . ? C14 H14B 0.9900 . ? C15 C16 1.399(4) . ? C16 C17 1.404(4) . ? C16 H16 0.9500 . ? C17 C18 1.521(4) . ? C18 C19 1.481(4) . ? C18 H18A 0.9900 . ? C18 H18B 0.9900 . ? C19 H19A 0.9800 . ? C19 H19B 0.9800 . ? C19 H19C 0.9800 . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag N2 Ru1 N3 80.49(8) . . ? N2 Ru1 N1 81.12(8) . . ? N3 Ru1 N1 159.93(8) . . ? N2 Ru1 O1 90.54(8) . . ? N3 Ru1 O1 88.76(8) . . ? N1 Ru1 O1 83.44(8) . . ? N2 Ru1 O2 178.78(8) . . ? N3 Ru1 O2 100.64(8) . . ? N1 Ru1 O2 97.83(8) . . ? O1 Ru1 O2 89.96(7) . . ? N2 Ru1 Cl1 90.08(7) . . ? N3 Ru1 Cl1 91.20(7) . . ? N1 Ru1 Cl1 96.80(7) . . ? O1 Ru1 Cl1 179.37(5) . . ? O2 Ru1 Cl1 89.43(6) . . ? C15 O1 Ru1 124.33(17) . . ? C17 O2 Ru1 123.56(17) . . ? C1 N1 C5 118.6(2) . . ? C1 N1 Ru1 126.91(17) . . ? C5 N1 Ru1 111.76(15) . . ? C6 N2 C7 122.6(2) . . ? C6 N2 Ru1 118.62(16) . . ? C7 N2 Ru1 118.64(16) . . ? C12 N3 C8 118.3(2) . . ? C12 N3 Ru1 126.96(18) . . ? C8 N3 Ru1 113.96(16) . . ? N1 C1 C2 122.5(2) . . ? N1 C1 H1 118.7 . . ? C2 C1 H1 118.7 . . ? C1 C2 C3 119.3(2) . . ? C1 C2 H2 120.4 . . ? C3 C2 H2 120.4 . . ? C2 C3 C4 118.5(2) . . ? C2 C3 H3 120.8 . . ? C4 C3 H3 120.8 . . ? C5 C4 C3 120.4(2) . . ? C5 C4 H4 119.8 . . ? C3 C4 H4 119.8 . . ? N1 C5 C4 120.2(2) . . ? N1 C5 C6 113.9(2) . . ? C4 C5 C6 125.6(2) . . ? N2 C6 C7 118.8(2) . 2_557 ? N2 C6 C5 111.2(2) . . ? C7 C6 C5 130.0(2) 2_557 . ? N2 C7 C6 118.2(2) . 2_557 ? N2 C7 C8 111.1(2) . . ? C6 C7 C8 130.4(2) 2_557 . ? N3 C8 C9 119.9(2) . . ? N3 C8 C7 113.9(2) . . ? C9 C8 C7 125.7(2) . . ? C10 C9 C8 120.6(2) . . ? C10 C9 H9 119.7 . . ? C8 C9 H9 119.7 . . ? C11 C10 C9 119.0(3) . . ? C11 C10 H10 120.5 . . ? C9 C10 H10 120.5 . . ? C12 C11 C10 118.8(2) . . ? C12 C11 H11 120.6 . . ? C10 C11 H11 120.6 . . ? N3 C12 C11 123.3(2) . . ? N3 C12 H12 118.4 . . ? C11 C12 H12 118.4 . . ? C14 C13 H13A 109.5 . . ? C14 C13 H13B 109.5 . . ? H13A C13 H13B 109.5 . . ? C14 C13 H13C 109.5 . . ? H13A C13 H13C 109.5 . . ? H13B C13 H13C 109.5 . . ? C15 C14 C13 108.5(2) . . ? C15 C14 H14A 110.0 . . ? C13 C14 H14A 110.0 . . ? C15 C14 H14B 110.0 . . ? C13 C14 H14B 110.0 . . ? H14A C14 H14B 108.4 . . ? O1 C15 C16 126.4(3) . . ? O1 C15 C14 114.4(2) . . ? C16 C15 C14 119.2(3) . . ? C15 C16 C17 126.5(3) . . ? C15 C16 H16 116.7 . . ? C17 C16 H16 116.7 . . ? O2 C17 C16 126.3(2) . . ? O2 C17 C18 116.0(3) . . ? C16 C17 C18 117.7(3) . . ? C19 C18 C17 114.6(3) . . ? C19 C18 H18A 108.6 . . ? C17 C18 H18A 108.6 . . ? C19 C18 H18B 108.6 . . ? C17 C18 H18B 108.6 . . ? H18A C18 H18B 107.6 . . ? C18 C19 H19A 109.5 . . ? C18 C19 H19B 109.5 . . ? H19A C19 H19B 109.5 . . ? C18 C19 H19C 109.5 . . ? H19A C19 H19C 109.5 . . ? H19B C19 H19C 109.5 . . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag N2 Ru1 O1 C15 -161.14(19) . . . . ? N3 Ru1 O1 C15 118.38(19) . . . . ? N1 Ru1 O1 C15 -80.14(19) . . . . ? O2 Ru1 O1 C15 17.74(19) . . . . ? Cl1 Ru1 O1 C15 32(5) . . . . ? N2 Ru1 O2 C17 98(4) . . . . ? N3 Ru1 O2 C17 -104.4(2) . . . . ? N1 Ru1 O2 C17 67.7(2) . . . . ? O1 Ru1 O2 C17 -15.7(2) . . . . ? Cl1 Ru1 O2 C17 164.5(2) . . . . ? N2 Ru1 N1 C1 171.8(2) . . . . ? N3 Ru1 N1 C1 148.0(3) . . . . ? O1 Ru1 N1 C1 80.2(2) . . . . ? O2 Ru1 N1 C1 -8.8(2) . . . . ? Cl1 Ru1 N1 C1 -99.2(2) . . . . ? N2 Ru1 N1 C5 10.85(18) . . . . ? N3 Ru1 N1 C5 -13.0(4) . . . . ? O1 Ru1 N1 C5 -80.74(18) . . . . ? O2 Ru1 N1 C5 -169.78(18) . . . . ? Cl1 Ru1 N1 C5 99.86(18) . . . . ? N3 Ru1 N2 C6 172.2(2) . . . . ? N1 Ru1 N2 C6 0.3(2) . . . . ? O1 Ru1 N2 C6 83.6(2) . . . . ? O2 Ru1 N2 C6 -30(4) . . . . ? Cl1 Ru1 N2 C6 -96.55(19) . . . . ? N3 Ru1 N2 C7 -11.20(19) . . . . ? N1 Ru1 N2 C7 176.9(2) . . . . ? O1 Ru1 N2 C7 -99.9(2) . . . . ? O2 Ru1 N2 C7 146(4) . . . . ? Cl1 Ru1 N2 C7 80.00(19) . . . . ? N2 Ru1 N3 C12 -165.7(2) . . . . ? N1 Ru1 N3 C12 -141.8(3) . . . . ? O1 Ru1 N3 C12 -74.9(2) . . . . ? O2 Ru1 N3 C12 14.8(2) . . . . ? Cl1 Ru1 N3 C12 104.4(2) . . . . ? N2 Ru1 N3 C8 3.98(19) . . . . ? N1 Ru1 N3 C8 27.8(4) . . . . ? O1 Ru1 N3 C8 94.74(19) . . . . ? O2 Ru1 N3 C8 -175.54(18) . . . . ? Cl1 Ru1 N3 C8 -85.89(18) . . . . ? C5 N1 C1 C2 4.9(4) . . . . ? Ru1 N1 C1 C2 -154.9(2) . . . . ? N1 C1 C2 C3 1.1(4) . . . . ? C1 C2 C3 C4 -3.5(4) . . . . ? C2 C3 C4 C5 0.0(4) . . . . ? C1 N1 C5 C4 -8.4(4) . . . . ? Ru1 N1 C5 C4 154.3(2) . . . . ? C1 N1 C5 C6 177.9(2) . . . . ? Ru1 N1 C5 C6 -19.4(3) . . . . ? C3 C4 C5 N1 6.0(4) . . . . ? C3 C4 C5 C6 178.9(3) . . . . ? C7 N2 C6 C7 -6.6(4) . . . 2_557 ? Ru1 N2 C6 C7 169.77(19) . . . 2_557 ? C7 N2 C6 C5 173.0(2) . . . . ? Ru1 N2 C6 C5 -10.6(3) . . . . ? N1 C5 C6 N2 19.7(3) . . . . ? C4 C5 C6 N2 -153.6(3) . . . . ? N1 C5 C6 C7 -160.7(3) . . . 2_557 ? C4 C5 C6 C7 26.0(5) . . . 2_557 ? C6 N2 C7 C6 6.6(4) . . . 2_557 ? Ru1 N2 C7 C6 -169.81(19) . . . 2_557 ? C6 N2 C7 C8 -168.0(2) . . . . ? Ru1 N2 C7 C8 15.6(3) . . . . ? C12 N3 C8 C9 1.2(4) . . . . ? Ru1 N3 C8 C9 -169.4(2) . . . . ? C12 N3 C8 C7 173.7(2) . . . . ? Ru1 N3 C8 C7 3.1(3) . . . . ? N2 C7 C8 N3 -11.4(3) . . . . ? C6 C7 C8 N3 174.8(3) 2_557 . . . ? N2 C7 C8 C9 160.5(3) . . . . ? C6 C7 C8 C9 -13.3(5) 2_557 . . . ? N3 C8 C9 C10 -2.7(4) . . . . ? C7 C8 C9 C10 -174.2(3) . . . . ? C8 C9 C10 C11 1.7(5) . . . . ? C9 C10 C11 C12 0.6(5) . . . . ? C8 N3 C12 C11 1.2(4) . . . . ? Ru1 N3 C12 C11 170.5(2) . . . . ? C10 C11 C12 N3 -2.1(5) . . . . ? Ru1 O1 C15 C16 -13.2(4) . . . . ? Ru1 O1 C15 C14 165.31(16) . . . . ? C13 C14 C15 O1 -77.2(3) . . . . ? C13 C14 C15 C16 101.4(3) . . . . ? O1 C15 C16 C17 -0.8(4) . . . . ? C14 C15 C16 C17 -179.3(2) . . . . ? Ru1 O2 C17 C16 8.8(4) . . . . ? Ru1 O2 C17 C18 -169.55(19) . . . . ? C15 C16 C17 O2 3.1(5) . . . . ? C15 C16 C17 C18 -178.5(3) . . . . ? O2 C17 C18 C19 -37.2(4) . . . . ? C16 C17 C18 C19 144.3(3) . . . . ? _diffrn_measured_fraction_theta_max 0.998 _diffrn_reflns_theta_full 25.00 _diffrn_measured_fraction_theta_full 0.998 _refine_diff_density_max 0.583 _refine_diff_density_min -0.325 _refine_diff_density_rms 0.074 # Attachment '- 3.cif' data_3 _database_code_depnum_ccdc_archive 'CCDC 861091' #TrackingRef '- 3.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common rutheniumcomplexes _chemical_melting_point ? _chemical_formula_moiety 'C46 H54 Cl2 N6 O4 Ru2' _chemical_formula_sum 'C46 H54 Cl2 N6 O4 Ru2' _chemical_formula_weight 1027.99 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Triclinic _symmetry_space_group_name_H-M P-1 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 12.1020(3) _cell_length_b 13.1171(4) _cell_length_c 15.5789(4) _cell_angle_alpha 77.721(3) _cell_angle_beta 87.363(2) _cell_angle_gamma 75.475(2) _cell_volume 2339.17(11) _cell_formula_units_Z 2 _cell_measurement_temperature 150(2) _cell_measurement_reflns_used 4644 _cell_measurement_theta_min 3.3054 _cell_measurement_theta_max 32.6939 _exptl_crystal_description rectangular _exptl_crystal_colour black _exptl_crystal_size_max 0.32 _exptl_crystal_size_mid 0.28 _exptl_crystal_size_min 0.22 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.460 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1052 _exptl_absorpt_coefficient_mu 0.808 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.7821 _exptl_absorpt_correction_T_max 0.8423 _exptl_absorpt_process_details 'CrysAlisPro, Oxford Diffraction' _exptl_special_details ; ? ; _diffrn_ambient_temperature 150(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'CrysAlisPro, Oxford Diffraction' _diffrn_measurement_method '\f and \w scans' _diffrn_detector_area_resol_mean 15.9948 _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 16836 _diffrn_reflns_av_R_equivalents 0.0646 _diffrn_reflns_av_sigmaI/netI 0.1602 _diffrn_reflns_limit_h_min -14 _diffrn_reflns_limit_h_max 14 _diffrn_reflns_limit_k_min -15 _diffrn_reflns_limit_k_max 15 _diffrn_reflns_limit_l_min -18 _diffrn_reflns_limit_l_max 18 _diffrn_reflns_theta_min 3.31 _diffrn_reflns_theta_max 25.00 _reflns_number_total 8234 _reflns_number_gt 4570 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'CrysAlisPro,Oxford,Version 1.171.33.42' _computing_cell_refinement 'CrysAlisPro,Oxford,Version 1.171.33.42' _computing_data_reduction 'CrysAlisPro,Oxford,Version 1.171.33.42' _computing_structure_solution 'SHELXS-97 (Sheldrick, 2008)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 2008)' _computing_molecular_graphics 'Bruker SHELXTL and PLATON' _computing_publication_material 'Bruker SHELXTL' _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. Restraint such as SIMU, DELU and DFIX were applied to disordered model so that the C-C distance is similar in the tertiary butyl group. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0165P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment riding _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 8234 _refine_ls_number_parameters 584 _refine_ls_number_restraints 66 _refine_ls_R_factor_all 0.0936 _refine_ls_R_factor_gt 0.0435 _refine_ls_wR_factor_ref 0.0700 _refine_ls_wR_factor_gt 0.0639 _refine_ls_goodness_of_fit_ref 0.745 _refine_ls_restrained_S_all 0.773 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Ru1 Ru -0.06505(3) 1.05084(4) 0.24657(3) 0.02077(13) Uani 1 1 d . . . Ru2 Ru 0.44091(3) 0.76809(4) 0.38028(3) 0.02285(13) Uani 1 1 d . . . Cl1 Cl -0.18205(9) 0.94091(11) 0.32116(9) 0.0281(3) Uani 1 1 d . . . Cl2 Cl 0.40069(9) 0.71470(11) 0.53198(9) 0.0292(3) Uani 1 1 d . . . O1 O 0.0270(2) 1.1550(3) 0.1818(2) 0.0256(9) Uani 1 1 d . . . O2 O -0.2127(3) 1.1579(3) 0.1912(2) 0.0280(9) Uani 1 1 d . . . O3 O 0.4816(3) 0.8083(3) 0.2527(2) 0.0303(9) Uani 1 1 d . . . O4 O 0.6082(2) 0.6897(3) 0.4117(2) 0.0257(9) Uani 1 1 d . . . N1 N -0.0515(3) 1.1162(3) 0.3514(3) 0.0167(10) Uani 1 1 d . . . N2 N 0.0769(3) 0.9594(3) 0.2936(3) 0.0166(10) Uani 1 1 d . . . N3 N -0.0304(3) 0.9501(3) 0.1602(3) 0.0203(10) Uani 1 1 d . . . N4 N 0.4464(3) 0.9170(3) 0.3945(3) 0.0244(11) Uani 1 1 d . . . N5 N 0.2872(3) 0.8461(3) 0.3495(3) 0.0193(11) Uani 1 1 d . . . N6 N 0.3819(3) 0.6498(3) 0.3477(3) 0.0207(10) Uani 1 1 d . . . C1 C -0.1319(4) 1.1820(4) 0.3908(3) 0.0195(12) Uani 1 1 d . . . H1 H -0.2058 1.2085 0.3647 0.023 Uiso 1 1 calc R . . C2 C -0.1131(4) 1.2128(4) 0.4662(3) 0.0217(13) Uani 1 1 d . . . H2 H -0.1719 1.2611 0.4905 0.026 Uiso 1 1 calc R . . C3 C -0.0070(4) 1.1723(4) 0.5068(3) 0.0193(12) Uani 1 1 d . . . H3 H 0.0080 1.1925 0.5593 0.023 Uiso 1 1 calc R . . C4 C 0.0765(4) 1.1025(4) 0.4700(3) 0.0181(12) Uani 1 1 d . . . H4 H 0.1489 1.0724 0.4979 0.022 Uiso 1 1 calc R . . C5 C 0.0545(3) 1.0764(4) 0.3924(3) 0.0155(12) Uani 1 1 d . . . C6 C 0.1314(4) 0.9953(4) 0.3518(3) 0.0169(12) Uani 1 1 d . . . C7 C 0.2488(4) 0.9459(4) 0.3682(3) 0.0146(12) Uani 1 1 d . . . C8 C 0.2262(3) 0.8009(4) 0.3011(3) 0.0192(13) Uani 1 1 d . . . C9 C 0.1255(4) 0.8699(4) 0.2606(3) 0.0193(13) Uani 1 1 d . . . C10 C 0.0680(4) 0.8685(4) 0.1793(3) 0.0196(12) Uani 1 1 d . . . C11 C 0.1102(4) 0.8011(4) 0.1219(3) 0.0275(14) Uani 1 1 d . . . H11 H 0.1804 0.7483 0.1346 0.033 Uiso 1 1 calc R . . C12 C 0.0507(4) 0.8107(4) 0.0468(3) 0.0302(14) Uani 1 1 d . . . H12 H 0.0799 0.7654 0.0066 0.036 Uiso 1 1 calc R . . C13 C -0.0528(4) 0.8872(4) 0.0298(4) 0.0297(15) Uani 1 1 d . . . H13 H -0.0977 0.8921 -0.0201 0.036 Uiso 1 1 calc R . . C14 C -0.0887(4) 0.9555(4) 0.0869(3) 0.0244(13) Uani 1 1 d . . . H14 H -0.1582 1.0093 0.0740 0.029 Uiso 1 1 calc R . . C15 C 0.5396(4) 0.9550(4) 0.3969(3) 0.0247(13) Uani 1 1 d . . . H15 H 0.6125 0.9059 0.3988 0.030 Uiso 1 1 calc R . . C16 C 0.5352(4) 1.0614(4) 0.3967(3) 0.0263(14) Uani 1 1 d . . . H16 H 0.6033 1.0849 0.3972 0.032 Uiso 1 1 calc R . . C17 C 0.4297(4) 1.1328(4) 0.3956(3) 0.0271(14) Uani 1 1 d . . . H17 H 0.4239 1.2058 0.3977 0.032 Uiso 1 1 calc R . . C18 C 0.3322(4) 1.0964(4) 0.3916(3) 0.0221(13) Uani 1 1 d . . . H18 H 0.2589 1.1447 0.3904 0.027 Uiso 1 1 calc R . . C19 C 0.3421(4) 0.9901(4) 0.3895(3) 0.0230(13) Uani 1 1 d . . . C20 C 0.4273(4) 0.5438(4) 0.3647(3) 0.0298(14) Uani 1 1 d . . . H20 H 0.5001 0.5181 0.3926 0.036 Uiso 1 1 calc R . . C21 C 0.3763(4) 0.4691(4) 0.3448(4) 0.0330(15) Uani 1 1 d . . . H21 H 0.4133 0.3945 0.3564 0.040 Uiso 1 1 calc R . . C22 C 0.2678(4) 0.5076(4) 0.3069(4) 0.0357(16) Uani 1 1 d . . . H22 H 0.2286 0.4587 0.2933 0.043 Uiso 1 1 calc R . . C23 C 0.2176(4) 0.6150(4) 0.2894(3) 0.0259(14) Uani 1 1 d . . . H23 H 0.1431 0.6408 0.2644 0.031 Uiso 1 1 calc R . . C24 C 0.2754(4) 0.6870(4) 0.3081(3) 0.0233(13) Uani 1 1 d . . . C25 C -0.0160(4) 1.2575(5) 0.1641(3) 0.0295(14) Uani 1 1 d . . . C26 C -0.1310(4) 1.3075(4) 0.1564(4) 0.0336(15) Uani 1 1 d . . . H26 H -0.1506 1.3839 0.1443 0.040 Uiso 1 1 calc R . . C27 C -0.2219(4) 1.2579(5) 0.1647(4) 0.0314(15) Uani 1 1 d . . . C28 C 0.0731(5) 1.3253(5) 0.1466(4) 0.0401(16) Uani 1 1 d . . . C29 C 0.1847(6) 1.2615(7) 0.1912(7) 0.179(6) Uani 1 1 d . . . H29A H 0.2087 1.1923 0.1728 0.269 Uiso 1 1 calc R . . H29B H 0.1747 1.2487 0.2551 0.269 Uiso 1 1 calc R . . H29C H 0.2431 1.3020 0.1747 0.269 Uiso 1 1 calc R . . C30 C 0.0939(7) 1.3512(8) 0.0514(6) 0.128(4) Uani 1 1 d . . . H30A H 0.1272 1.4135 0.0375 0.192 Uiso 1 1 calc R . . H30B H 0.0215 1.3679 0.0194 0.192 Uiso 1 1 calc R . . H30C H 0.1467 1.2892 0.0339 0.192 Uiso 1 1 calc R . . C31 C 0.0350(6) 1.4296(7) 0.1767(7) 0.135(5) Uani 1 1 d . . . H31A H 0.0906 1.4728 0.1583 0.202 Uiso 1 1 calc R . . H31B H 0.0292 1.4151 0.2409 0.202 Uiso 1 1 calc R . . H31C H -0.0397 1.4692 0.1507 0.202 Uiso 1 1 calc R . . C32 C -0.3449(4) 1.3287(5) 0.1401(4) 0.0414(17) Uani 1 1 d . . . C33 C -0.3481(5) 1.3750(6) 0.0428(4) 0.073(2) Uani 1 1 d . . . H33A H -0.3221 1.3165 0.0109 0.110 Uiso 1 1 calc R . . H33B H -0.2980 1.4244 0.0296 0.110 Uiso 1 1 calc R . . H33C H -0.4264 1.4141 0.0247 0.110 Uiso 1 1 calc R . . C34 C -0.3737(5) 1.4159(7) 0.1931(6) 0.103(3) Uani 1 1 d . . . H34A H -0.4525 1.4580 0.1804 0.154 Uiso 1 1 calc R . . H34B H -0.3217 1.4634 0.1773 0.154 Uiso 1 1 calc R . . H34C H -0.3655 1.3829 0.2558 0.154 Uiso 1 1 calc R . . C35 C -0.4283(5) 1.2592(6) 0.1608(5) 0.086(3) Uani 1 1 d . . . H35A H -0.4327 1.2353 0.2246 0.129 Uiso 1 1 calc R . . H35B H -0.4027 1.1963 0.1338 0.129 Uiso 1 1 calc R . . H35C H -0.5038 1.3007 0.1375 0.129 Uiso 1 1 calc R . . C36 C 0.5790(5) 0.7737(5) 0.2190(4) 0.0382(16) Uani 1 1 d . A . C37 C 0.6760(4) 0.7105(5) 0.2662(4) 0.0352(15) Uani 1 1 d . . . H37 H 0.7415 0.6880 0.2324 0.042 Uiso 1 1 calc R . . C38 C 0.6884(4) 0.6768(4) 0.3557(4) 0.0275(14) Uani 1 1 d . . . C39 C 0.5833(5) 0.8113(6) 0.1190(5) 0.0575(19) Uani 1 1 d DU . . C40 C 0.5836(10) 0.9305(10) 0.1164(9) 0.057(4) Uani 0.50 1 d PDU A 1 H40A H 0.6471 0.9326 0.1523 0.085 Uiso 0.50 1 calc PR A 1 H40B H 0.5114 0.9672 0.1396 0.085 Uiso 0.50 1 calc PR A 1 H40C H 0.5926 0.9669 0.0556 0.085 Uiso 0.50 1 calc PR A 1 C41 C 0.4810(11) 0.8082(17) 0.0778(18) 0.070(6) Uani 0.50 1 d PDU A 1 H41A H 0.4152 0.8557 0.1000 0.104 Uiso 0.50 1 calc PR A 1 H41B H 0.4718 0.7343 0.0912 0.104 Uiso 0.50 1 calc PR A 1 H41C H 0.4861 0.8323 0.0141 0.104 Uiso 0.50 1 calc PR A 1 C42 C 0.6957(9) 0.7623(14) 0.0829(10) 0.079(5) Uani 0.50 1 d PDU A 1 H42A H 0.7034 0.8014 0.0228 0.118 Uiso 0.50 1 calc PR A 1 H42B H 0.7003 0.6867 0.0825 0.118 Uiso 0.50 1 calc PR A 1 H42C H 0.7573 0.7664 0.1197 0.118 Uiso 0.50 1 calc PR A 1 C40A C 0.6605(13) 0.8769(15) 0.0827(12) 0.109(6) Uani 0.50 1 d PDU A 2 H40D H 0.6552 0.8928 0.0184 0.164 Uiso 0.50 1 calc PR A 2 H40E H 0.7388 0.8381 0.1011 0.164 Uiso 0.50 1 calc PR A 2 H40F H 0.6399 0.9444 0.1039 0.164 Uiso 0.50 1 calc PR A 2 C41A C 0.4602(10) 0.8666(16) 0.0807(18) 0.071(7) Uani 0.50 1 d PDU A 2 H41D H 0.4401 0.9424 0.0853 0.106 Uiso 0.50 1 calc PR A 2 H41E H 0.4055 0.8300 0.1140 0.106 Uiso 0.50 1 calc PR A 2 H41F H 0.4582 0.8620 0.0189 0.106 Uiso 0.50 1 calc PR A 2 C42A C 0.6123(13) 0.7119(11) 0.0755(9) 0.091(5) Uani 0.50 1 d PDU A 2 H42D H 0.6127 0.7360 0.0115 0.137 Uiso 0.50 1 calc PR A 2 H42E H 0.5548 0.6704 0.0919 0.137 Uiso 0.50 1 calc PR A 2 H42F H 0.6878 0.6666 0.0957 0.137 Uiso 0.50 1 calc PR A 2 C43 C 0.8064(4) 0.6144(4) 0.3990(4) 0.0382(17) Uani 1 1 d . . . C44 C 0.8181(4) 0.6562(5) 0.4823(4) 0.0473(18) Uani 1 1 d . . . H44A H 0.8893 0.6145 0.5130 0.071 Uiso 1 1 calc R . . H44B H 0.7533 0.6484 0.5210 0.071 Uiso 1 1 calc R . . H44C H 0.8193 0.7323 0.4659 0.071 Uiso 1 1 calc R . . C45 C 0.8026(4) 0.4958(5) 0.4254(5) 0.057(2) Uani 1 1 d . . . H45A H 0.7918 0.4694 0.3728 0.086 Uiso 1 1 calc R . . H45B H 0.7390 0.4890 0.4657 0.086 Uiso 1 1 calc R . . H45C H 0.8745 0.4531 0.4546 0.086 Uiso 1 1 calc R . . C46 C 0.9056(4) 0.6270(5) 0.3393(4) 0.0473(18) Uani 1 1 d . . . H46A H 0.9055 0.7034 0.3222 0.071 Uiso 1 1 calc R . . H46B H 0.8988 0.5992 0.2866 0.071 Uiso 1 1 calc R . . H46C H 0.9771 0.5867 0.3701 0.071 Uiso 1 1 calc R . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Ru1 0.0176(2) 0.0196(3) 0.0240(3) -0.0057(2) -0.0031(2) -0.0010(2) Ru2 0.0158(2) 0.0161(3) 0.0360(3) -0.0066(2) -0.0019(2) -0.0014(2) Cl1 0.0225(7) 0.0317(9) 0.0313(9) -0.0080(7) -0.0031(6) -0.0073(6) Cl2 0.0211(6) 0.0251(9) 0.0414(9) -0.0079(7) -0.0039(6) -0.0041(6) O1 0.0238(18) 0.021(2) 0.029(2) -0.0069(19) -0.0032(16) 0.0008(16) O2 0.0260(19) 0.028(3) 0.028(2) -0.007(2) -0.0059(17) 0.0011(18) O3 0.0240(19) 0.026(2) 0.039(3) -0.008(2) 0.0039(18) -0.0025(17) O4 0.0145(18) 0.017(2) 0.045(3) -0.0068(19) 0.0002(17) -0.0021(15) N1 0.009(2) 0.015(3) 0.024(3) 0.001(2) 0.0017(18) -0.0019(17) N2 0.015(2) 0.019(3) 0.016(3) -0.003(2) 0.0023(18) -0.0072(19) N3 0.021(2) 0.023(3) 0.020(3) -0.005(2) 0.0012(19) -0.0102(19) N4 0.018(2) 0.016(3) 0.038(3) -0.006(2) -0.003(2) -0.0011(19) N5 0.018(2) 0.013(3) 0.025(3) 0.000(2) -0.0002(19) -0.0038(19) N6 0.018(2) 0.019(3) 0.023(3) -0.006(2) 0.0004(18) 0.0021(19) C1 0.011(2) 0.014(3) 0.030(3) 0.001(3) -0.002(2) -0.001(2) C2 0.019(3) 0.016(3) 0.030(4) -0.006(3) 0.001(2) -0.001(2) C3 0.021(3) 0.020(3) 0.020(3) -0.006(3) 0.001(2) -0.010(2) C4 0.014(2) 0.014(3) 0.026(3) 0.000(3) -0.001(2) -0.005(2) C5 0.018(3) 0.011(3) 0.018(3) -0.006(2) 0.002(2) -0.005(2) C6 0.021(3) 0.009(3) 0.021(3) 0.001(2) -0.003(2) -0.008(2) C7 0.016(3) 0.011(3) 0.016(3) -0.003(2) 0.000(2) -0.002(2) C8 0.010(2) 0.019(3) 0.030(4) -0.010(3) 0.003(2) -0.002(2) C9 0.021(3) 0.009(3) 0.029(4) -0.003(3) 0.003(2) -0.007(2) C10 0.017(3) 0.014(3) 0.026(3) -0.003(3) -0.003(2) -0.003(2) C11 0.028(3) 0.028(4) 0.029(4) -0.014(3) -0.003(3) -0.004(2) C12 0.039(3) 0.030(4) 0.024(4) -0.015(3) 0.004(3) -0.004(3) C13 0.032(3) 0.031(4) 0.026(4) -0.007(3) -0.005(3) -0.007(3) C14 0.025(3) 0.024(4) 0.024(4) -0.003(3) -0.004(2) -0.006(2) C15 0.012(3) 0.028(4) 0.032(4) -0.007(3) -0.006(2) -0.001(2) C16 0.019(3) 0.021(4) 0.043(4) -0.008(3) 0.002(3) -0.010(2) C17 0.030(3) 0.012(3) 0.040(4) -0.004(3) -0.008(3) -0.005(2) C18 0.017(3) 0.013(3) 0.034(4) -0.006(3) -0.001(2) 0.000(2) C19 0.016(3) 0.014(3) 0.037(4) -0.006(3) 0.000(2) 0.001(2) C20 0.025(3) 0.025(4) 0.037(4) -0.009(3) -0.001(3) 0.001(3) C21 0.036(3) 0.012(3) 0.049(4) -0.006(3) -0.008(3) -0.002(3) C22 0.035(3) 0.020(4) 0.056(4) -0.011(3) -0.011(3) -0.009(3) C23 0.022(3) 0.021(4) 0.035(4) -0.009(3) -0.007(2) -0.002(2) C24 0.018(3) 0.021(3) 0.031(4) -0.009(3) 0.000(2) -0.003(2) C25 0.041(3) 0.035(4) 0.011(3) -0.006(3) -0.002(3) -0.006(3) C26 0.043(3) 0.020(4) 0.034(4) -0.005(3) -0.008(3) 0.000(3) C27 0.031(3) 0.032(4) 0.025(4) -0.008(3) -0.013(3) 0.009(3) C28 0.053(4) 0.025(4) 0.041(4) 0.004(3) -0.005(3) -0.015(3) C29 0.091(6) 0.088(8) 0.331(16) 0.101(8) -0.131(8) -0.071(6) C30 0.157(8) 0.185(11) 0.116(9) -0.089(8) 0.075(7) -0.145(8) C31 0.099(6) 0.140(10) 0.232(13) -0.140(10) 0.076(7) -0.080(6) C32 0.027(3) 0.038(4) 0.044(4) 0.002(3) -0.003(3) 0.013(3) C33 0.057(4) 0.089(6) 0.048(5) 0.007(5) -0.018(4) 0.015(4) C34 0.063(5) 0.092(7) 0.141(8) -0.069(7) -0.019(5) 0.042(4) C35 0.025(4) 0.082(7) 0.119(8) 0.022(6) -0.010(4) 0.012(4) C36 0.035(4) 0.038(4) 0.045(4) -0.009(3) 0.008(3) -0.017(3) C37 0.029(3) 0.035(4) 0.044(4) -0.014(3) 0.013(3) -0.010(3) C38 0.021(3) 0.011(3) 0.054(5) -0.008(3) -0.001(3) -0.008(2) C39 0.063(4) 0.056(5) 0.044(5) 0.002(4) 0.013(3) -0.010(4) C40 0.042(8) 0.094(9) 0.029(9) 0.015(8) 0.016(7) -0.031(7) C41 0.082(9) 0.12(2) 0.027(10) -0.040(15) 0.015(10) -0.036(11) C42 0.067(8) 0.120(13) 0.057(11) -0.011(11) 0.032(8) -0.047(9) C40A 0.092(12) 0.168(18) 0.066(14) 0.036(14) -0.006(11) -0.079(13) C41A 0.063(7) 0.12(2) 0.030(11) -0.040(16) 0.014(7) -0.013(8) C42A 0.096(12) 0.131(14) 0.045(11) -0.044(11) 0.023(9) -0.006(10) C43 0.014(3) 0.016(4) 0.083(5) -0.011(3) -0.002(3) 0.002(2) C44 0.026(3) 0.031(4) 0.078(5) 0.002(4) -0.013(3) -0.003(3) C45 0.033(3) 0.033(4) 0.102(6) -0.010(4) -0.013(4) -0.003(3) C46 0.020(3) 0.041(4) 0.081(5) -0.019(4) 0.009(3) -0.003(3) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Ru1 N2 1.907(4) . ? Ru1 N1 2.030(4) . ? Ru1 N3 2.040(4) . ? Ru1 O1 2.050(4) . ? Ru1 O2 2.069(3) . ? Ru1 Cl1 2.3654(14) . ? Ru2 N5 1.912(4) . ? Ru2 O3 2.016(4) . ? Ru2 N6 2.025(4) . ? Ru2 N4 2.030(4) . ? Ru2 O4 2.056(3) . ? Ru2 Cl2 2.3820(15) . ? O1 C25 1.287(6) . ? O2 C27 1.267(6) . ? O3 C36 1.284(6) . ? O4 C38 1.279(6) . ? N1 C1 1.348(5) . ? N1 C5 1.387(5) . ? N2 C9 1.368(6) . ? N2 C6 1.368(5) . ? N3 C14 1.350(5) . ? N3 C10 1.381(5) . ? N4 C15 1.347(5) . ? N4 C19 1.375(5) . ? N5 C7 1.364(5) . ? N5 C8 1.388(5) . ? N6 C20 1.334(6) . ? N6 C24 1.381(5) . ? C1 C2 1.366(6) . ? C1 H1 0.9500 . ? C2 C3 1.386(6) . ? C2 H2 0.9500 . ? C3 C4 1.376(6) . ? C3 H3 0.9500 . ? C4 C5 1.378(6) . ? C4 H4 0.9500 . ? C5 C6 1.461(6) . ? C6 C7 1.415(6) . ? C7 C19 1.472(6) . ? C8 C9 1.406(6) . ? C8 C24 1.445(6) . ? C9 C10 1.478(6) . ? C10 C11 1.383(6) . ? C11 C12 1.369(6) . ? C11 H11 0.9500 . ? C12 C13 1.390(6) . ? C12 H12 0.9500 . ? C13 C14 1.375(6) . ? C13 H13 0.9500 . ? C14 H14 0.9500 . ? C15 C16 1.383(6) . ? C15 H15 0.9500 . ? C16 C17 1.379(6) . ? C16 H16 0.9500 . ? C17 C18 1.388(6) . ? C17 H17 0.9500 . ? C18 C19 1.377(6) . ? C18 H18 0.9500 . ? C20 C21 1.374(6) . ? C20 H20 0.9500 . ? C21 C22 1.393(6) . ? C21 H21 0.9500 . ? C22 C23 1.360(7) . ? C22 H22 0.9500 . ? C23 C24 1.391(6) . ? C23 H23 0.9500 . ? C25 C26 1.380(6) . ? C25 C28 1.543(7) . ? C26 C27 1.399(7) . ? C26 H26 0.9500 . ? C27 C32 1.560(6) . ? C28 C30 1.474(9) . ? C28 C31 1.497(8) . ? C28 C29 1.510(8) . ? C29 H29A 0.9800 . ? C29 H29B 0.9800 . ? C29 H29C 0.9800 . ? C30 H30A 0.9800 . ? C30 H30B 0.9800 . ? C30 H30C 0.9800 . ? C31 H31A 0.9800 . ? C31 H31B 0.9800 . ? C31 H31C 0.9800 . ? C32 C35 1.503(8) . ? C32 C33 1.505(8) . ? C32 C34 1.513(8) . ? C33 H33A 0.9800 . ? C33 H33B 0.9800 . ? C33 H33C 0.9800 . ? C34 H34A 0.9800 . ? C34 H34B 0.9800 . ? C34 H34C 0.9800 . ? C35 H35A 0.9800 . ? C35 H35B 0.9800 . ? C35 H35C 0.9800 . ? C36 C37 1.392(7) . ? C36 C39 1.534(8) . ? C37 C38 1.374(7) . ? C37 H37 0.9500 . ? C38 C43 1.559(6) . ? C39 C41 1.434(12) . ? C39 C40A 1.442(12) . ? C39 C42 1.491(11) . ? C39 C42A 1.552(12) . ? C39 C40 1.556(12) . ? C39 C41A 1.567(13) . ? C40 H40A 0.9800 . ? C40 H40B 0.9800 . ? C40 H40C 0.9800 . ? C41 H41A 0.9800 . ? C41 H41B 0.9800 . ? C41 H41C 0.9800 . ? C42 H42A 0.9800 . ? C42 H42B 0.9800 . ? C42 H42C 0.9800 . ? C40A H40D 0.9800 . ? C40A H40E 0.9800 . ? C40A H40F 0.9800 . ? C41A H41D 0.9800 . ? C41A H41E 0.9800 . ? C41A H41F 0.9800 . ? C42A H42D 0.9800 . ? C42A H42E 0.9800 . ? C42A H42F 0.9800 . ? C43 C46 1.505(7) . ? C43 C45 1.534(8) . ? C43 C44 1.537(7) . ? C44 H44A 0.9800 . ? C44 H44B 0.9800 . ? C44 H44C 0.9800 . ? C45 H45A 0.9800 . ? C45 H45B 0.9800 . ? C45 H45C 0.9800 . ? C46 H46A 0.9800 . ? C46 H46B 0.9800 . ? C46 H46C 0.9800 . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag N2 Ru1 N1 80.75(15) . . ? N2 Ru1 N3 80.11(16) . . ? N1 Ru1 N3 160.79(14) . . ? N2 Ru1 O1 86.83(15) . . ? N1 Ru1 O1 84.94(14) . . ? N3 Ru1 O1 95.51(14) . . ? N2 Ru1 O2 175.94(17) . . ? N1 Ru1 O2 98.70(13) . . ? N3 Ru1 O2 100.51(14) . . ? O1 Ru1 O2 89.12(14) . . ? N2 Ru1 Cl1 96.67(13) . . ? N1 Ru1 Cl1 93.83(11) . . ? N3 Ru1 Cl1 86.89(12) . . ? O1 Ru1 Cl1 176.07(10) . . ? O2 Ru1 Cl1 87.38(11) . . ? N5 Ru2 O3 88.07(15) . . ? N5 Ru2 N6 80.59(15) . . ? O3 Ru2 N6 87.13(15) . . ? N5 Ru2 N4 79.57(15) . . ? O3 Ru2 N4 89.00(16) . . ? N6 Ru2 N4 159.90(14) . . ? N5 Ru2 O4 177.76(16) . . ? O3 Ru2 O4 90.87(14) . . ? N6 Ru2 O4 101.33(13) . . ? N4 Ru2 O4 98.43(13) . . ? N5 Ru2 Cl2 94.39(13) . . ? O3 Ru2 Cl2 177.46(10) . . ? N6 Ru2 Cl2 92.64(12) . . ? N4 Ru2 Cl2 92.07(13) . . ? O4 Ru2 Cl2 86.69(11) . . ? C25 O1 Ru1 121.4(3) . . ? C27 O2 Ru1 123.4(3) . . ? C36 O3 Ru2 125.4(4) . . ? C38 O4 Ru2 124.5(3) . . ? C1 N1 C5 116.9(4) . . ? C1 N1 Ru1 129.8(3) . . ? C5 N1 Ru1 112.9(3) . . ? C9 N2 C6 123.2(4) . . ? C9 N2 Ru1 119.5(3) . . ? C6 N2 Ru1 116.8(3) . . ? C14 N3 C10 117.3(4) . . ? C14 N3 Ru1 128.4(3) . . ? C10 N3 Ru1 114.3(3) . . ? C15 N4 C19 117.0(4) . . ? C15 N4 Ru2 127.6(3) . . ? C19 N4 Ru2 114.8(3) . . ? C7 N5 C8 124.3(4) . . ? C7 N5 Ru2 118.6(3) . . ? C8 N5 Ru2 116.7(3) . . ? C20 N6 C24 117.6(4) . . ? C20 N6 Ru2 129.2(3) . . ? C24 N6 Ru2 113.0(3) . . ? N1 C1 C2 123.6(4) . . ? N1 C1 H1 118.2 . . ? C2 C1 H1 118.2 . . ? C1 C2 C3 119.0(4) . . ? C1 C2 H2 120.5 . . ? C3 C2 H2 120.5 . . ? C4 C3 C2 119.1(4) . . ? C4 C3 H3 120.4 . . ? C2 C3 H3 120.4 . . ? C5 C4 C3 119.7(4) . . ? C5 C4 H4 120.1 . . ? C3 C4 H4 120.1 . . ? C4 C5 N1 121.6(4) . . ? C4 C5 C6 124.7(4) . . ? N1 C5 C6 113.2(4) . . ? N2 C6 C7 117.4(4) . . ? N2 C6 C5 112.8(4) . . ? C7 C6 C5 129.6(4) . . ? N5 C7 C6 116.0(4) . . ? N5 C7 C19 112.6(4) . . ? C6 C7 C19 130.7(4) . . ? N5 C8 C9 115.8(4) . . ? N5 C8 C24 112.1(4) . . ? C9 C8 C24 131.9(4) . . ? N2 C9 C8 117.6(4) . . ? N2 C9 C10 112.2(4) . . ? C8 C9 C10 129.7(4) . . ? N3 C10 C11 121.3(4) . . ? N3 C10 C9 113.0(4) . . ? C11 C10 C9 125.4(4) . . ? C12 C11 C10 119.8(4) . . ? C12 C11 H11 120.1 . . ? C10 C11 H11 120.1 . . ? C11 C12 C13 119.5(5) . . ? C11 C12 H12 120.2 . . ? C13 C12 H12 120.2 . . ? C14 C13 C12 118.4(5) . . ? C14 C13 H13 120.8 . . ? C12 C13 H13 120.8 . . ? N3 C14 C13 123.4(4) . . ? N3 C14 H14 118.3 . . ? C13 C14 H14 118.3 . . ? N4 C15 C16 123.7(4) . . ? N4 C15 H15 118.1 . . ? C16 C15 H15 118.1 . . ? C17 C16 C15 118.5(4) . . ? C17 C16 H16 120.8 . . ? C15 C16 H16 120.8 . . ? C16 C17 C18 119.1(5) . . ? C16 C17 H17 120.4 . . ? C18 C17 H17 120.4 . . ? C19 C18 C17 119.7(4) . . ? C19 C18 H18 120.2 . . ? C17 C18 H18 120.2 . . ? N4 C19 C18 121.9(4) . . ? N4 C19 C7 112.4(4) . . ? C18 C19 C7 125.0(4) . . ? N6 C20 C21 124.6(4) . . ? N6 C20 H20 117.7 . . ? C21 C20 H20 117.7 . . ? C20 C21 C22 117.0(5) . . ? C20 C21 H21 121.5 . . ? C22 C21 H21 121.5 . . ? C23 C22 C21 120.4(5) . . ? C23 C22 H22 119.8 . . ? C21 C22 H22 119.8 . . ? C22 C23 C24 119.9(4) . . ? C22 C23 H23 120.0 . . ? C24 C23 H23 120.0 . . ? N6 C24 C23 120.4(4) . . ? N6 C24 C8 114.3(4) . . ? C23 C24 C8 124.6(4) . . ? O1 C25 C26 125.5(5) . . ? O1 C25 C28 114.4(4) . . ? C26 C25 C28 120.1(5) . . ? C25 C26 C27 127.2(5) . . ? C25 C26 H26 116.4 . . ? C27 C26 H26 116.4 . . ? O2 C27 C26 124.9(5) . . ? O2 C27 C32 116.0(5) . . ? C26 C27 C32 119.1(5) . . ? C30 C28 C31 107.5(7) . . ? C30 C28 C29 107.9(7) . . ? C31 C28 C29 109.3(6) . . ? C30 C28 C25 109.2(5) . . ? C31 C28 C25 112.9(5) . . ? C29 C28 C25 109.9(5) . . ? C28 C29 H29A 109.5 . . ? C28 C29 H29B 109.5 . . ? H29A C29 H29B 109.5 . . ? C28 C29 H29C 109.5 . . ? H29A C29 H29C 109.5 . . ? H29B C29 H29C 109.5 . . ? C28 C30 H30A 109.5 . . ? C28 C30 H30B 109.5 . . ? H30A C30 H30B 109.5 . . ? C28 C30 H30C 109.5 . . ? H30A C30 H30C 109.5 . . ? H30B C30 H30C 109.5 . . ? C28 C31 H31A 109.5 . . ? C28 C31 H31B 109.5 . . ? H31A C31 H31B 109.5 . . ? C28 C31 H31C 109.5 . . ? H31A C31 H31C 109.5 . . ? H31B C31 H31C 109.5 . . ? C35 C32 C33 109.2(6) . . ? C35 C32 C34 109.5(6) . . ? C33 C32 C34 111.8(6) . . ? C35 C32 C27 109.3(5) . . ? C33 C32 C27 107.9(5) . . ? C34 C32 C27 109.1(5) . . ? C32 C33 H33A 109.5 . . ? C32 C33 H33B 109.5 . . ? H33A C33 H33B 109.5 . . ? C32 C33 H33C 109.5 . . ? H33A C33 H33C 109.5 . . ? H33B C33 H33C 109.5 . . ? C32 C34 H34A 109.5 . . ? C32 C34 H34B 109.5 . . ? H34A C34 H34B 109.5 . . ? C32 C34 H34C 109.5 . . ? H34A C34 H34C 109.5 . . ? H34B C34 H34C 109.5 . . ? C32 C35 H35A 109.5 . . ? C32 C35 H35B 109.5 . . ? H35A C35 H35B 109.5 . . ? C32 C35 H35C 109.5 . . ? H35A C35 H35C 109.5 . . ? H35B C35 H35C 109.5 . . ? O3 C36 C37 125.2(6) . . ? O3 C36 C39 114.1(5) . . ? C37 C36 C39 120.7(5) . . ? C38 C37 C36 127.7(5) . . ? C38 C37 H37 116.1 . . ? C36 C37 H37 116.1 . . ? O4 C38 C37 125.6(5) . . ? O4 C38 C43 112.9(5) . . ? C37 C38 C43 121.4(5) . . ? C41 C39 C40A 125.9(15) . . ? C41 C39 C42 118.7(10) . . ? C40A C39 C42 59.5(8) . . ? C41 C39 C36 111.2(13) . . ? C40A C39 C36 118.9(9) . . ? C42 C39 C36 111.6(8) . . ? C41 C39 C42A 72.5(8) . . ? C40A C39 C42A 106.8(9) . . ? C42 C39 C42A 53.0(7) . . ? C36 C39 C42A 109.4(7) . . ? C41 C39 C40 109.4(10) . . ? C40A C39 C40 46.6(8) . . ? C42 C39 C40 105.7(8) . . ? C36 C39 C40 98.0(7) . . ? C42A C39 C40 149.8(9) . . ? C41 C39 C41A 28.7(10) . . ? C40A C39 C41A 109.8(11) . . ? C42 C39 C41A 135.7(12) . . ? C36 C39 C41A 110.4(11) . . ? C42A C39 C41A 99.9(8) . . ? C40 C39 C41A 81.3(9) . . ? C39 C40 H40A 109.5 . . ? C39 C40 H40B 109.5 . . ? C39 C40 H40C 109.5 . . ? C39 C41 H41A 109.5 . . ? C39 C41 H41B 109.5 . . ? C39 C41 H41C 109.5 . . ? C39 C42 H42A 109.5 . . ? C39 C42 H42B 109.5 . . ? C39 C42 H42C 109.5 . . ? C39 C40A H40D 109.5 . . ? C39 C40A H40E 109.5 . . ? H40D C40A H40E 109.5 . . ? C39 C40A H40F 109.5 . . ? H40D C40A H40F 109.5 . . ? H40E C40A H40F 109.5 . . ? C39 C41A H41D 109.5 . . ? C39 C41A H41E 109.5 . . ? H41D C41A H41E 109.5 . . ? C39 C41A H41F 109.5 . . ? H41D C41A H41F 109.5 . . ? H41E C41A H41F 109.5 . . ? C39 C42A H42D 109.5 . . ? C39 C42A H42E 109.5 . . ? H42D C42A H42E 109.5 . . ? C39 C42A H42F 109.5 . . ? H42D C42A H42F 109.5 . . ? H42E C42A H42F 109.5 . . ? C46 C43 C45 110.8(5) . . ? C46 C43 C44 109.5(4) . . ? C45 C43 C44 109.0(6) . . ? C46 C43 C38 113.2(5) . . ? C45 C43 C38 106.2(4) . . ? C44 C43 C38 108.0(4) . . ? C43 C44 H44A 109.5 . . ? C43 C44 H44B 109.5 . . ? H44A C44 H44B 109.5 . . ? C43 C44 H44C 109.5 . . ? H44A C44 H44C 109.5 . . ? H44B C44 H44C 109.5 . . ? C43 C45 H45A 109.5 . . ? C43 C45 H45B 109.5 . . ? H45A C45 H45B 109.5 . . ? C43 C45 H45C 109.5 . . ? H45A C45 H45C 109.5 . . ? H45B C45 H45C 109.5 . . ? C43 C46 H46A 109.5 . . ? C43 C46 H46B 109.5 . . ? H46A C46 H46B 109.5 . . ? C43 C46 H46C 109.5 . . ? H46A C46 H46C 109.5 . . ? H46B C46 H46C 109.5 . . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag N2 Ru1 O1 C25 -149.4(4) . . . . ? N1 Ru1 O1 C25 -68.5(3) . . . . ? N3 Ru1 O1 C25 130.8(3) . . . . ? O2 Ru1 O1 C25 30.3(3) . . . . ? Cl1 Ru1 O1 C25 3.3(16) . . . . ? N2 Ru1 O2 C27 -21(2) . . . . ? N1 Ru1 O2 C27 60.5(4) . . . . ? N3 Ru1 O2 C27 -119.7(4) . . . . ? O1 Ru1 O2 C27 -24.3(4) . . . . ? Cl1 Ru1 O2 C27 154.0(4) . . . . ? N5 Ru2 O3 C36 -173.7(4) . . . . ? N6 Ru2 O3 C36 -93.0(4) . . . . ? N4 Ru2 O3 C36 106.7(4) . . . . ? O4 Ru2 O3 C36 8.3(4) . . . . ? Cl2 Ru2 O3 C36 -8(3) . . . . ? N5 Ru2 O4 C38 -66(4) . . . . ? O3 Ru2 O4 C38 -4.6(4) . . . . ? N6 Ru2 O4 C38 82.7(4) . . . . ? N4 Ru2 O4 C38 -93.7(4) . . . . ? Cl2 Ru2 O4 C38 174.7(4) . . . . ? N2 Ru1 N1 C1 -163.0(4) . . . . ? N3 Ru1 N1 C1 -158.4(4) . . . . ? O1 Ru1 N1 C1 109.4(4) . . . . ? O2 Ru1 N1 C1 21.1(4) . . . . ? Cl1 Ru1 N1 C1 -66.9(4) . . . . ? N2 Ru1 N1 C5 9.5(3) . . . . ? N3 Ru1 N1 C5 14.1(7) . . . . ? O1 Ru1 N1 C5 -78.1(3) . . . . ? O2 Ru1 N1 C5 -166.4(3) . . . . ? Cl1 Ru1 N1 C5 105.7(3) . . . . ? N1 Ru1 N2 C9 170.8(4) . . . . ? N3 Ru1 N2 C9 -7.7(4) . . . . ? O1 Ru1 N2 C9 -103.9(4) . . . . ? O2 Ru1 N2 C9 -107(2) . . . . ? Cl1 Ru1 N2 C9 78.0(4) . . . . ? N1 Ru1 N2 C6 -17.2(3) . . . . ? N3 Ru1 N2 C6 164.4(4) . . . . ? O1 Ru1 N2 C6 68.2(3) . . . . ? O2 Ru1 N2 C6 65(2) . . . . ? Cl1 Ru1 N2 C6 -110.0(3) . . . . ? N2 Ru1 N3 C14 -174.9(4) . . . . ? N1 Ru1 N3 C14 -179.5(4) . . . . ? O1 Ru1 N3 C14 -89.1(4) . . . . ? O2 Ru1 N3 C14 1.0(4) . . . . ? Cl1 Ru1 N3 C14 87.8(4) . . . . ? N2 Ru1 N3 C10 2.9(3) . . . . ? N1 Ru1 N3 C10 -1.7(7) . . . . ? O1 Ru1 N3 C10 88.7(3) . . . . ? O2 Ru1 N3 C10 178.8(3) . . . . ? Cl1 Ru1 N3 C10 -94.4(3) . . . . ? N5 Ru2 N4 C15 -161.5(5) . . . . ? O3 Ru2 N4 C15 -73.3(4) . . . . ? N6 Ru2 N4 C15 -152.1(4) . . . . ? O4 Ru2 N4 C15 17.4(5) . . . . ? Cl2 Ru2 N4 C15 104.4(4) . . . . ? N5 Ru2 N4 C19 9.3(3) . . . . ? O3 Ru2 N4 C19 97.5(4) . . . . ? N6 Ru2 N4 C19 18.7(7) . . . . ? O4 Ru2 N4 C19 -171.7(3) . . . . ? Cl2 Ru2 N4 C19 -84.8(3) . . . . ? O3 Ru2 N5 C7 -102.8(4) . . . . ? N6 Ru2 N5 C7 169.8(4) . . . . ? N4 Ru2 N5 C7 -13.4(4) . . . . ? O4 Ru2 N5 C7 -41(4) . . . . ? Cl2 Ru2 N5 C7 77.9(4) . . . . ? O3 Ru2 N5 C8 70.7(4) . . . . ? N6 Ru2 N5 C8 -16.7(4) . . . . ? N4 Ru2 N5 C8 160.1(4) . . . . ? O4 Ru2 N5 C8 133(4) . . . . ? Cl2 Ru2 N5 C8 -108.6(3) . . . . ? N5 Ru2 N6 C20 -164.7(5) . . . . ? O3 Ru2 N6 C20 106.8(5) . . . . ? N4 Ru2 N6 C20 -174.0(5) . . . . ? O4 Ru2 N6 C20 16.5(5) . . . . ? Cl2 Ru2 N6 C20 -70.6(4) . . . . ? N5 Ru2 N6 C24 10.0(3) . . . . ? O3 Ru2 N6 C24 -78.5(3) . . . . ? N4 Ru2 N6 C24 0.7(7) . . . . ? O4 Ru2 N6 C24 -168.8(3) . . . . ? Cl2 Ru2 N6 C24 104.0(3) . . . . ? C5 N1 C1 C2 1.7(7) . . . . ? Ru1 N1 C1 C2 174.0(4) . . . . ? N1 C1 C2 C3 -2.0(8) . . . . ? C1 C2 C3 C4 0.1(7) . . . . ? C2 C3 C4 C5 1.9(7) . . . . ? C3 C4 C5 N1 -2.1(7) . . . . ? C3 C4 C5 C6 -173.4(5) . . . . ? C1 N1 C5 C4 0.3(7) . . . . ? Ru1 N1 C5 C4 -173.2(4) . . . . ? C1 N1 C5 C6 172.5(4) . . . . ? Ru1 N1 C5 C6 -1.1(5) . . . . ? C9 N2 C6 C7 9.3(7) . . . . ? Ru1 N2 C6 C7 -162.5(4) . . . . ? C9 N2 C6 C5 -167.0(4) . . . . ? Ru1 N2 C6 C5 21.2(5) . . . . ? C4 C5 C6 N2 159.6(5) . . . . ? N1 C5 C6 N2 -12.3(6) . . . . ? C4 C5 C6 C7 -16.1(8) . . . . ? N1 C5 C6 C7 172.0(5) . . . . ? C8 N5 C7 C6 13.0(7) . . . . ? Ru2 N5 C7 C6 -174.0(3) . . . . ? C8 N5 C7 C19 -158.2(5) . . . . ? Ru2 N5 C7 C19 14.8(6) . . . . ? N2 C6 C7 N5 -21.6(7) . . . . ? C5 C6 C7 N5 154.0(5) . . . . ? N2 C6 C7 C19 147.7(5) . . . . ? C5 C6 C7 C19 -36.8(9) . . . . ? C7 N5 C8 C9 8.4(7) . . . . ? Ru2 N5 C8 C9 -164.7(4) . . . . ? C7 N5 C8 C24 -167.1(5) . . . . ? Ru2 N5 C8 C24 19.8(6) . . . . ? C6 N2 C9 C8 12.7(7) . . . . ? Ru1 N2 C9 C8 -175.8(4) . . . . ? C6 N2 C9 C10 -160.9(4) . . . . ? Ru1 N2 C9 C10 10.6(5) . . . . ? N5 C8 C9 N2 -21.0(7) . . . . ? C24 C8 C9 N2 153.3(5) . . . . ? N5 C8 C9 C10 151.2(5) . . . . ? C24 C8 C9 C10 -34.5(9) . . . . ? C14 N3 C10 C11 5.5(7) . . . . ? Ru1 N3 C10 C11 -172.5(4) . . . . ? C14 N3 C10 C9 179.8(4) . . . . ? Ru1 N3 C10 C9 1.8(5) . . . . ? N2 C9 C10 N3 -7.5(6) . . . . ? C8 C9 C10 N3 179.9(5) . . . . ? N2 C9 C10 C11 166.5(5) . . . . ? C8 C9 C10 C11 -6.1(9) . . . . ? N3 C10 C11 C12 -3.8(8) . . . . ? C9 C10 C11 C12 -177.3(5) . . . . ? C10 C11 C12 C13 -1.0(8) . . . . ? C11 C12 C13 C14 3.9(8) . . . . ? C10 N3 C14 C13 -2.5(7) . . . . ? Ru1 N3 C14 C13 175.2(4) . . . . ? C12 C13 C14 N3 -2.1(8) . . . . ? C19 N4 C15 C16 1.6(8) . . . . ? Ru2 N4 C15 C16 172.2(4) . . . . ? N4 C15 C16 C17 1.3(8) . . . . ? C15 C16 C17 C18 -2.3(8) . . . . ? C16 C17 C18 C19 0.5(8) . . . . ? C15 N4 C19 C18 -3.5(7) . . . . ? Ru2 N4 C19 C18 -175.3(4) . . . . ? C15 N4 C19 C7 167.6(4) . . . . ? Ru2 N4 C19 C7 -4.2(5) . . . . ? C17 C18 C19 N4 2.5(8) . . . . ? C17 C18 C19 C7 -167.5(5) . . . . ? N5 C7 C19 N4 -6.1(6) . . . . ? C6 C7 C19 N4 -175.7(5) . . . . ? N5 C7 C19 C18 164.7(5) . . . . ? C6 C7 C19 C18 -4.9(9) . . . . ? C24 N6 C20 C21 0.8(8) . . . . ? Ru2 N6 C20 C21 175.3(4) . . . . ? N6 C20 C21 C22 -2.3(9) . . . . ? C20 C21 C22 C23 1.4(9) . . . . ? C21 C22 C23 C24 1.0(9) . . . . ? C20 N6 C24 C23 1.7(7) . . . . ? Ru2 N6 C24 C23 -173.6(4) . . . . ? C20 N6 C24 C8 173.1(5) . . . . ? Ru2 N6 C24 C8 -2.3(6) . . . . ? C22 C23 C24 N6 -2.6(8) . . . . ? C22 C23 C24 C8 -173.0(5) . . . . ? N5 C8 C24 N6 -10.6(6) . . . . ? C9 C8 C24 N6 174.9(5) . . . . ? N5 C8 C24 C23 160.3(5) . . . . ? C9 C8 C24 C23 -14.2(10) . . . . ? Ru1 O1 C25 C26 -23.8(7) . . . . ? Ru1 O1 C25 C28 159.1(3) . . . . ? O1 C25 C26 C27 -1.2(9) . . . . ? C28 C25 C26 C27 175.8(5) . . . . ? Ru1 O2 C27 C26 10.2(8) . . . . ? Ru1 O2 C27 C32 -169.7(3) . . . . ? C25 C26 C27 O2 9.1(9) . . . . ? C25 C26 C27 C32 -171.0(5) . . . . ? O1 C25 C28 C30 93.7(6) . . . . ? C26 C25 C28 C30 -83.6(7) . . . . ? O1 C25 C28 C31 -146.9(6) . . . . ? C26 C25 C28 C31 35.9(8) . . . . ? O1 C25 C28 C29 -24.5(8) . . . . ? C26 C25 C28 C29 158.2(7) . . . . ? O2 C27 C32 C35 4.2(7) . . . . ? C26 C27 C32 C35 -175.7(6) . . . . ? O2 C27 C32 C33 -114.4(6) . . . . ? C26 C27 C32 C33 65.7(7) . . . . ? O2 C27 C32 C34 124.0(6) . . . . ? C26 C27 C32 C34 -56.0(8) . . . . ? Ru2 O3 C36 C37 -6.3(8) . . . . ? Ru2 O3 C36 C39 175.8(4) . . . . ? O3 C36 C37 C38 -2.7(10) . . . . ? C39 C36 C37 C38 175.1(6) . . . . ? Ru2 O4 C38 C37 -1.5(7) . . . . ? Ru2 O4 C38 C43 179.9(3) . . . . ? C36 C37 C38 O4 7.0(9) . . . . ? C36 C37 C38 C43 -174.5(5) . . . . ? O3 C36 C39 C41 -40.8(10) . . . . ? C37 C36 C39 C41 141.2(9) . . . . ? O3 C36 C39 C40A 118.0(11) . . . . ? C37 C36 C39 C40A -60.0(12) . . . . ? O3 C36 C39 C42 -175.9(8) . . . . ? C37 C36 C39 C42 6.1(11) . . . . ? O3 C36 C39 C42A -119.0(8) . . . . ? C37 C36 C39 C42A 63.0(9) . . . . ? O3 C36 C39 C40 73.6(7) . . . . ? C37 C36 C39 C40 -104.4(7) . . . . ? O3 C36 C39 C41A -10.1(10) . . . . ? C37 C36 C39 C41A 171.9(8) . . . . ? O4 C38 C43 C46 -162.7(5) . . . . ? C37 C38 C43 C46 18.6(7) . . . . ? O4 C38 C43 C45 75.5(6) . . . . ? C37 C38 C43 C45 -103.2(6) . . . . ? O4 C38 C43 C44 -41.4(6) . . . . ? C37 C38 C43 C44 140.0(5) . . . . ? _diffrn_measured_fraction_theta_max 0.998 _diffrn_reflns_theta_full 25.00 _diffrn_measured_fraction_theta_full 0.998 _refine_diff_density_max 0.559 _refine_diff_density_min -0.543 _refine_diff_density_rms 0.093 # Attachment '- 4.cif' data_4 _database_code_depnum_ccdc_archive 'CCDC 861092' #TrackingRef '- 4.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common 'ruthenium complexes' _chemical_melting_point ? _chemical_formula_moiety 'C40 H40 N8 O4 Ru2.Cl2.4H2O' _chemical_formula_sum 'C40 H48 Cl2 N8 O8 Ru2' _chemical_formula_weight 1041.90 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Monoclinic _symmetry_space_group_name_H-M C2/c loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, z-1/2' _cell_length_a 11.781(5) _cell_length_b 13.680(5) _cell_length_c 27.374(11) _cell_angle_alpha 90.00 _cell_angle_beta 95.375(15) _cell_angle_gamma 90.00 _cell_volume 4392(3) _cell_formula_units_Z 4 _cell_measurement_temperature 170(2) _cell_measurement_reflns_used 1629 _cell_measurement_theta_min 2.378 _cell_measurement_theta_max 19.449 _exptl_crystal_description rectangular _exptl_crystal_colour brown _exptl_crystal_size_max 0.42 _exptl_crystal_size_mid 0.32 _exptl_crystal_size_min 0.12 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.576 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2120 _exptl_absorpt_coefficient_mu 0.869 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.7117 _exptl_absorpt_correction_T_max 0.9014 _exptl_absorpt_process_details 'Bruker SADABS' _exptl_special_details ; ? ; _diffrn_ambient_temperature 170(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Bruker APEX-II CCD' _diffrn_measurement_method '\f and \w scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 17147 _diffrn_reflns_av_R_equivalents 0.0893 _diffrn_reflns_av_sigmaI/netI 0.0868 _diffrn_reflns_limit_h_min -13 _diffrn_reflns_limit_h_max 14 _diffrn_reflns_limit_k_min -16 _diffrn_reflns_limit_k_max 16 _diffrn_reflns_limit_l_min -32 _diffrn_reflns_limit_l_max 29 _diffrn_reflns_theta_min 1.49 _diffrn_reflns_theta_max 25.00 _reflns_number_total 3875 _reflns_number_gt 2393 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'BRUKER SMART' _computing_cell_refinement 'BRUKER SAINT' _computing_data_reduction 'BRUKER SAINT' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'SHELXTL, PyMOL and PLATON' _computing_publication_material SHELXTL _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger.ISOR was used for disordered water molecule and DFIX for ACN. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.1044P)^2^+16.4498P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment riding _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 3875 _refine_ls_number_parameters 289 _refine_ls_number_restraints 13 _refine_ls_R_factor_all 0.1134 _refine_ls_R_factor_gt 0.0643 _refine_ls_wR_factor_ref 0.1978 _refine_ls_wR_factor_gt 0.1675 _refine_ls_goodness_of_fit_ref 1.019 _refine_ls_restrained_S_all 1.060 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Ru Ru 0.46499(6) 0.60965(5) 0.63040(2) 0.0376(3) Uani 1 1 d . . . O1 O 0.4383(6) 0.6060(4) 0.5549(2) 0.0502(15) Uani 1 1 d . . . O2 O 0.2985(6) 0.6468(4) 0.6324(2) 0.0511(16) Uani 1 1 d . . . N1 N 0.5111(6) 0.7541(5) 0.6425(2) 0.0405(17) Uani 1 1 d . . . N2 N 0.4868(6) 0.6107(4) 0.7006(2) 0.0366(15) Uani 1 1 d . . . N3 N 0.4281(6) 0.4655(5) 0.6434(2) 0.0395(16) Uani 1 1 d . . . N4 N 0.6329(9) 0.5733(5) 0.6261(3) 0.052(2) Uani 1 1 d D . . C1 C 0.5409(8) 0.8184(6) 0.6086(3) 0.050(2) Uani 1 1 d . . . H1 H 0.5275 0.8021 0.5748 0.060 Uiso 1 1 calc R . . C2 C 0.5903(9) 0.9074(6) 0.6217(4) 0.057(3) Uani 1 1 d . . . H2 H 0.6106 0.9513 0.5971 0.068 Uiso 1 1 calc R . . C3 C 0.6096(8) 0.9319(6) 0.6697(3) 0.053(2) Uani 1 1 d . . . H3 H 0.6441 0.9927 0.6790 0.063 Uiso 1 1 calc R . . C4 C 0.5778(8) 0.8658(5) 0.7061(3) 0.044(2) Uani 1 1 d . . . H4 H 0.5893 0.8818 0.7399 0.053 Uiso 1 1 calc R . . C5 C 0.5299(7) 0.7781(6) 0.6908(3) 0.040(2) Uani 1 1 d . . . C6 C 0.5025(7) 0.6972(6) 0.7250(3) 0.0378(19) Uani 1 1 d . . . C7 C 0.4835(7) 0.5225(5) 0.7251(3) 0.038(2) Uani 1 1 d . . . C8 C 0.4377(7) 0.4424(6) 0.6926(3) 0.041(2) Uani 1 1 d . . . C9 C 0.3988(8) 0.3534(6) 0.7080(3) 0.046(2) Uani 1 1 d . . . H9 H 0.4016 0.3389 0.7420 0.055 Uiso 1 1 calc R . . C10 C 0.3558(8) 0.2853(6) 0.6738(3) 0.053(2) Uani 1 1 d . . . H10 H 0.3310 0.2232 0.6840 0.064 Uiso 1 1 calc R . . C11 C 0.3492(8) 0.3090(6) 0.6242(3) 0.053(2) Uani 1 1 d . . . H11 H 0.3202 0.2633 0.6001 0.064 Uiso 1 1 calc R . . C12 C 0.3853(8) 0.3988(6) 0.6110(3) 0.050(2) Uani 1 1 d . . . H12 H 0.3797 0.4149 0.5771 0.060 Uiso 1 1 calc R . . C13 C 0.3513(12) 0.5938(8) 0.4756(4) 0.084(4) Uani 1 1 d . . . H13A H 0.4308 0.5840 0.4688 0.126 Uiso 1 1 calc R . . H13B H 0.3199 0.6507 0.4572 0.126 Uiso 1 1 calc R . . H13C H 0.3067 0.5356 0.4654 0.126 Uiso 1 1 calc R . . C14 C 0.3462(11) 0.6105(7) 0.5291(4) 0.060(3) Uani 1 1 d . . . C15 C 0.2381(10) 0.6311(7) 0.5470(4) 0.067(3) Uani 1 1 d . . . C16 C 0.1262(14) 0.6274(13) 0.5089(5) 0.142(7) Uani 1 1 d . . . H16A H 0.1328 0.6760 0.4830 0.214 Uiso 1 1 calc R . . H16B H 0.0589 0.6420 0.5261 0.214 Uiso 1 1 calc R . . H16C H 0.1185 0.5621 0.4943 0.214 Uiso 1 1 calc R . . C17 C 0.2224(9) 0.6498(7) 0.5968(4) 0.061(3) Uani 1 1 d . . . C18 C 0.1069(9) 0.6814(9) 0.6099(5) 0.085(4) Uani 1 1 d . . . H18A H 0.1096 0.6919 0.6454 0.128 Uiso 1 1 calc R . . H18B H 0.0508 0.6304 0.6001 0.128 Uiso 1 1 calc R . . H18C H 0.0850 0.7423 0.5927 0.128 Uiso 1 1 calc R . . C19 C 0.8349(11) 0.5099(12) 0.6336(6) 0.127(6) Uani 1 1 d . . . H19A H 0.8351 0.4389 0.6287 0.191 Uiso 1 1 calc R . . H19B H 0.8747 0.5258 0.6656 0.191 Uiso 1 1 calc R . . H19C H 0.8738 0.5415 0.6077 0.191 Uiso 1 1 calc R . . C20 C 0.7170(12) 0.5451(10) 0.6315(5) 0.086(4) Uani 1 1 d D . . Cl1 Cl 0.5000 0.1038(3) 0.7500 0.1079(17) Uani 1 2 d S . . Cl2 Cl 0.1505(8) 0.3710(6) 0.4840(3) 0.124(3) Uani 0.50 1 d P . . O3 O 0.6244(12) 0.6726(10) 0.5053(4) 0.175(6) Uani 1 1 d . . . O4 O 0.2538(13) 0.1334(17) 0.7607(6) 0.133(7) Uani 0.60 1 d PU A 1 O4' O 0.266(2) 0.239(3) 0.7885(12) 0.178(14) Uani 0.40 1 d PU B 2 loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Ru 0.0553(5) 0.0362(4) 0.0214(4) -0.0003(3) 0.0035(3) 0.0013(3) O1 0.067(4) 0.054(4) 0.029(3) 0.005(3) 0.000(3) 0.000(3) O2 0.068(4) 0.050(4) 0.035(4) 0.006(3) 0.003(3) 0.006(3) N1 0.058(5) 0.040(4) 0.024(4) 0.004(3) 0.004(3) 0.002(3) N2 0.053(4) 0.032(3) 0.024(4) 0.001(3) 0.004(3) 0.003(3) N3 0.058(5) 0.038(4) 0.023(4) -0.007(3) 0.002(3) -0.002(3) N4 0.098(7) 0.029(4) 0.026(4) -0.015(3) -0.015(5) 0.016(4) C1 0.089(7) 0.038(5) 0.023(5) 0.012(4) 0.008(5) 0.004(5) C2 0.082(7) 0.049(6) 0.040(6) 0.016(4) 0.013(5) -0.004(5) C3 0.076(7) 0.035(4) 0.047(6) 0.002(4) 0.004(5) -0.008(5) C4 0.067(6) 0.030(4) 0.035(5) -0.002(4) 0.008(4) -0.003(4) C5 0.058(6) 0.036(4) 0.027(5) 0.006(3) 0.009(4) 0.005(4) C6 0.047(5) 0.035(4) 0.030(4) 0.003(3) -0.004(4) 0.001(4) C7 0.064(6) 0.027(4) 0.023(4) -0.003(3) 0.004(4) -0.002(4) C8 0.065(6) 0.035(4) 0.023(5) -0.002(3) 0.000(4) 0.006(4) C9 0.072(6) 0.034(4) 0.031(5) 0.000(4) -0.002(5) -0.005(4) C10 0.071(7) 0.034(4) 0.055(6) -0.005(4) 0.003(5) -0.006(4) C11 0.076(7) 0.046(5) 0.038(6) -0.012(4) 0.000(5) 0.005(5) C12 0.070(6) 0.047(5) 0.032(5) -0.007(4) 0.001(5) -0.003(5) C13 0.139(12) 0.085(8) 0.026(6) 0.003(5) -0.006(6) 0.009(7) C14 0.091(8) 0.046(5) 0.042(6) 0.004(5) -0.004(6) 0.005(6) C15 0.087(9) 0.052(6) 0.057(7) 0.002(5) -0.022(6) 0.000(5) C16 0.141(14) 0.199(19) 0.076(11) -0.009(11) -0.050(10) 0.065(13) C17 0.071(7) 0.042(5) 0.067(8) 0.008(5) -0.003(6) 0.005(5) C18 0.057(7) 0.097(9) 0.103(10) 0.034(8) 0.017(7) 0.004(7) C19 0.057(8) 0.166(16) 0.156(16) -0.019(12) 0.001(9) 0.046(9) C20 0.128(13) 0.075(9) 0.057(8) -0.036(7) 0.025(9) -0.041(9) Cl1 0.149(5) 0.080(3) 0.095(4) 0.000 0.015(3) 0.000 Cl2 0.152(8) 0.093(5) 0.127(7) -0.008(5) 0.018(6) -0.026(5) O3 0.252(15) 0.210(13) 0.069(7) -0.035(8) 0.049(8) -0.085(12) O4 0.081(11) 0.23(2) 0.085(12) 0.092(13) -0.005(9) -0.012(12) O4' 0.078(16) 0.28(3) 0.16(2) 0.12(2) -0.029(16) -0.05(2) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Ru N2 1.916(6) . ? Ru O2 2.032(7) . ? Ru N4 2.054(10) . ? Ru N3 2.057(7) . ? Ru O1 2.062(6) . ? Ru N1 2.067(7) . ? O1 C14 1.239(12) . ? O2 C17 1.262(11) . ? N1 C1 1.348(10) . ? N1 C5 1.361(10) . ? N2 C6 1.362(10) . ? N2 C7 1.382(9) . ? N3 C12 1.337(10) . ? N3 C8 1.379(10) . ? N4 C20 1.060(13) . ? C1 C2 1.383(12) . ? C1 H1 0.9500 . ? C2 C3 1.355(12) . ? C2 H2 0.9500 . ? C3 C4 1.420(12) . ? C3 H3 0.9500 . ? C4 C5 1.375(11) . ? C4 H4 0.9500 . ? C5 C6 1.504(11) . ? C6 C6 1.376(15) 2_656 ? C7 C7 1.384(15) 2_656 ? C7 C8 1.480(10) . ? C8 C9 1.381(11) . ? C9 C10 1.383(11) . ? C9 H9 0.9500 . ? C10 C11 1.389(12) . ? C10 H10 0.9500 . ? C11 C12 1.360(12) . ? C11 H11 0.9500 . ? C12 H12 0.9500 . ? C13 C14 1.491(13) . ? C13 H13A 0.9800 . ? C13 H13B 0.9800 . ? C13 H13C 0.9800 . ? C14 C15 1.434(16) . ? C15 C17 1.417(15) . ? C15 C16 1.603(16) . ? C16 H16A 0.9800 . ? C16 H16B 0.9800 . ? C16 H16C 0.9800 . ? C17 C18 1.502(14) . ? C18 H18A 0.9800 . ? C18 H18B 0.9800 . ? C18 H18C 0.9800 . ? C19 C20 1.467(17) . ? C19 H19A 0.9800 . ? C19 H19B 0.9800 . ? C19 H19C 0.9800 . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag N2 Ru O2 90.6(3) . . ? N2 Ru N4 91.1(3) . . ? O2 Ru N4 178.2(3) . . ? N2 Ru N3 81.1(3) . . ? O2 Ru N3 90.9(3) . . ? N4 Ru N3 89.9(3) . . ? N2 Ru O1 178.6(3) . . ? O2 Ru O1 88.6(3) . . ? N4 Ru O1 89.6(3) . . ? N3 Ru O1 97.7(2) . . ? N2 Ru N1 79.9(3) . . ? O2 Ru N1 89.8(3) . . ? N4 Ru N1 90.0(3) . . ? N3 Ru N1 160.9(3) . . ? O1 Ru N1 101.3(2) . . ? C14 O1 Ru 127.8(7) . . ? C17 O2 Ru 127.3(7) . . ? C1 N1 C5 118.8(7) . . ? C1 N1 Ru 126.5(6) . . ? C5 N1 Ru 113.7(5) . . ? C6 N2 C7 122.0(7) . . ? C6 N2 Ru 119.8(5) . . ? C7 N2 Ru 118.2(5) . . ? C12 N3 C8 118.8(7) . . ? C12 N3 Ru 127.8(6) . . ? C8 N3 Ru 112.9(5) . . ? C20 N4 Ru 166.4(12) . . ? N1 C1 C2 121.8(8) . . ? N1 C1 H1 119.1 . . ? C2 C1 H1 119.1 . . ? C3 C2 C1 119.8(8) . . ? C3 C2 H2 120.1 . . ? C1 C2 H2 120.1 . . ? C2 C3 C4 119.4(8) . . ? C2 C3 H3 120.3 . . ? C4 C3 H3 120.3 . . ? C5 C4 C3 118.1(8) . . ? C5 C4 H4 121.0 . . ? C3 C4 H4 121.0 . . ? N1 C5 C4 122.1(7) . . ? N1 C5 C6 113.7(7) . . ? C4 C5 C6 124.0(7) . . ? N2 C6 C6 118.1(5) . 2_656 ? N2 C6 C5 111.2(7) . . ? C6 C6 C5 130.6(5) 2_656 . ? N2 C7 C7 117.3(4) . 2_656 ? N2 C7 C8 112.4(7) . . ? C7 C7 C8 130.2(5) 2_656 . ? N3 C8 C9 120.1(7) . . ? N3 C8 C7 114.1(7) . . ? C9 C8 C7 125.6(7) . . ? C8 C9 C10 119.9(8) . . ? C8 C9 H9 120.1 . . ? C10 C9 H9 120.1 . . ? C9 C10 C11 119.2(8) . . ? C9 C10 H10 120.4 . . ? C11 C10 H10 120.4 . . ? C12 C11 C10 118.7(8) . . ? C12 C11 H11 120.7 . . ? C10 C11 H11 120.7 . . ? N3 C12 C11 123.3(9) . . ? N3 C12 H12 118.4 . . ? C11 C12 H12 118.4 . . ? C14 C13 H13A 109.5 . . ? C14 C13 H13B 109.5 . . ? H13A C13 H13B 109.5 . . ? C14 C13 H13C 109.5 . . ? H13A C13 H13C 109.5 . . ? H13B C13 H13C 109.5 . . ? O1 C14 C15 125.1(9) . . ? O1 C14 C13 116.0(11) . . ? C15 C14 C13 119.0(10) . . ? C17 C15 C14 124.3(10) . . ? C17 C15 C16 117.3(12) . . ? C14 C15 C16 118.4(11) . . ? C15 C16 H16A 109.5 . . ? C15 C16 H16B 109.5 . . ? H16A C16 H16B 109.5 . . ? C15 C16 H16C 109.5 . . ? H16A C16 H16C 109.5 . . ? H16B C16 H16C 109.5 . . ? O2 C17 C15 126.2(10) . . ? O2 C17 C18 114.8(10) . . ? C15 C17 C18 119.0(10) . . ? C17 C18 H18A 109.5 . . ? C17 C18 H18B 109.5 . . ? H18A C18 H18B 109.5 . . ? C17 C18 H18C 109.5 . . ? H18A C18 H18C 109.5 . . ? H18B C18 H18C 109.5 . . ? C20 C19 H19A 109.5 . . ? C20 C19 H19B 109.5 . . ? H19A C19 H19B 109.5 . . ? C20 C19 H19C 109.5 . . ? H19A C19 H19C 109.5 . . ? H19B C19 H19C 109.5 . . ? N4 C20 C19 173.6(16) . . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag N2 Ru O1 C14 48(11) . . . . ? O2 Ru O1 C14 -9.8(7) . . . . ? N4 Ru O1 C14 170.7(8) . . . . ? N3 Ru O1 C14 80.9(8) . . . . ? N1 Ru O1 C14 -99.3(7) . . . . ? N2 Ru O2 C17 -171.8(7) . . . . ? N4 Ru O2 C17 23(9) . . . . ? N3 Ru O2 C17 -90.7(7) . . . . ? O1 Ru O2 C17 7.0(7) . . . . ? N1 Ru O2 C17 108.4(7) . . . . ? N2 Ru N1 C1 167.0(8) . . . . ? O2 Ru N1 C1 -102.3(8) . . . . ? N4 Ru N1 C1 75.9(8) . . . . ? N3 Ru N1 C1 165.6(8) . . . . ? O1 Ru N1 C1 -13.8(8) . . . . ? N2 Ru N1 C5 -1.6(6) . . . . ? O2 Ru N1 C5 89.1(6) . . . . ? N4 Ru N1 C5 -92.7(6) . . . . ? N3 Ru N1 C5 -3.0(12) . . . . ? O1 Ru N1 C5 177.6(6) . . . . ? O2 Ru N2 C6 -80.2(6) . . . . ? N4 Ru N2 C6 99.4(7) . . . . ? N3 Ru N2 C6 -170.9(7) . . . . ? O1 Ru N2 C6 -138(10) . . . . ? N1 Ru N2 C6 9.5(6) . . . . ? O2 Ru N2 C7 98.4(6) . . . . ? N4 Ru N2 C7 -82.0(6) . . . . ? N3 Ru N2 C7 7.7(6) . . . . ? O1 Ru N2 C7 41(11) . . . . ? N1 Ru N2 C7 -171.9(7) . . . . ? N2 Ru N3 C12 171.2(8) . . . . ? O2 Ru N3 C12 80.8(8) . . . . ? N4 Ru N3 C12 -97.6(8) . . . . ? O1 Ru N3 C12 -8.0(8) . . . . ? N1 Ru N3 C12 172.7(8) . . . . ? N2 Ru N3 C8 -0.5(6) . . . . ? O2 Ru N3 C8 -91.0(6) . . . . ? N4 Ru N3 C8 90.7(6) . . . . ? O1 Ru N3 C8 -179.7(6) . . . . ? N1 Ru N3 C8 0.9(12) . . . . ? N2 Ru N4 C20 34(4) . . . . ? O2 Ru N4 C20 -160(7) . . . . ? N3 Ru N4 C20 -47(4) . . . . ? O1 Ru N4 C20 -144(4) . . . . ? N1 Ru N4 C20 114(4) . . . . ? C5 N1 C1 C2 0.3(14) . . . . ? Ru N1 C1 C2 -167.8(7) . . . . ? N1 C1 C2 C3 -0.2(15) . . . . ? C1 C2 C3 C4 -0.5(15) . . . . ? C2 C3 C4 C5 1.1(14) . . . . ? C1 N1 C5 C4 0.3(13) . . . . ? Ru N1 C5 C4 169.8(7) . . . . ? C1 N1 C5 C6 -175.0(8) . . . . ? Ru N1 C5 C6 -5.5(9) . . . . ? C3 C4 C5 N1 -0.9(13) . . . . ? C3 C4 C5 C6 173.9(8) . . . . ? C7 N2 C6 C6 -9.9(14) . . . 2_656 ? Ru N2 C6 C6 168.6(8) . . . 2_656 ? C7 N2 C6 C5 166.7(7) . . . . ? Ru N2 C6 C5 -14.7(9) . . . . ? N1 C5 C6 N2 12.5(11) . . . . ? C4 C5 C6 N2 -162.7(8) . . . . ? N1 C5 C6 C6 -171.4(11) . . . 2_656 ? C4 C5 C6 C6 13.4(17) . . . 2_656 ? C6 N2 C7 C7 -11.0(14) . . . 2_656 ? Ru N2 C7 C7 170.4(8) . . . 2_656 ? C6 N2 C7 C8 165.7(7) . . . . ? Ru N2 C7 C8 -12.8(9) . . . . ? C12 N3 C8 C9 -2.8(12) . . . . ? Ru N3 C8 C9 169.8(7) . . . . ? C12 N3 C8 C7 -178.6(8) . . . . ? Ru N3 C8 C7 -6.0(9) . . . . ? N2 C7 C8 N3 11.9(11) . . . . ? C7 C7 C8 N3 -171.9(11) 2_656 . . . ? N2 C7 C8 C9 -163.6(8) . . . . ? C7 C7 C8 C9 12.7(18) 2_656 . . . ? N3 C8 C9 C10 3.4(13) . . . . ? C7 C8 C9 C10 178.7(8) . . . . ? C8 C9 C10 C11 -1.9(14) . . . . ? C9 C10 C11 C12 -0.2(14) . . . . ? C8 N3 C12 C11 0.7(14) . . . . ? Ru N3 C12 C11 -170.7(7) . . . . ? C10 C11 C12 N3 0.8(15) . . . . ? Ru O1 C14 C15 7.8(14) . . . . ? Ru O1 C14 C13 -172.7(6) . . . . ? O1 C14 C15 C17 0.5(16) . . . . ? C13 C14 C15 C17 -179.0(9) . . . . ? O1 C14 C15 C16 -176.2(10) . . . . ? C13 C14 C15 C16 4.3(15) . . . . ? Ru O2 C17 C15 -2.4(14) . . . . ? Ru O2 C17 C18 -179.2(6) . . . . ? C14 C15 C17 O2 -3.5(16) . . . . ? C16 C15 C17 O2 173.3(11) . . . . ? C14 C15 C17 C18 173.2(9) . . . . ? C16 C15 C17 C18 -10.0(15) . . . . ? Ru N4 C20 C19 169(10) . . . . ? _diffrn_measured_fraction_theta_max 1.000 _diffrn_reflns_theta_full 25.00 _diffrn_measured_fraction_theta_full 1.000 _refine_diff_density_max 0.926 _refine_diff_density_min -1.348 _refine_diff_density_rms 0.136 # Attachment '- 5.cif' data_5 _database_code_depnum_ccdc_archive 'CCDC 861093' #TrackingRef '- 5.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common 'ruthenium complexes' _chemical_melting_point ? _chemical_formula_moiety 'C38 H38 Cl2 N6 O4 Ru2.CH2Cl2.CH3CH2OH.2H2O' _chemical_formula_sum 'C41 H50 Cl4 N6 O7 Ru2' _chemical_formula_weight 1082.81 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Triclinic _symmetry_space_group_name_H-M P-1 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 12.810(1) _cell_length_b 13.387(1) _cell_length_c 14.811(1) _cell_angle_alpha 107.566(7) _cell_angle_beta 95.731(6) _cell_angle_gamma 106.692(7) _cell_volume 2270.6(3) _cell_formula_units_Z 2 _cell_measurement_temperature 150(2) _cell_measurement_reflns_used 6908 _cell_measurement_theta_min 3.2956 _cell_measurement_theta_max 32.8137 _exptl_crystal_description rectangular _exptl_crystal_colour brown _exptl_crystal_size_max 0.28 _exptl_crystal_size_mid 0.23 _exptl_crystal_size_min 0.18 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.584 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1100 _exptl_absorpt_coefficient_mu 0.955 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.7759 _exptl_absorpt_correction_T_max 0.8469 _exptl_absorpt_process_details 'CrysAlisPro, Oxford Diffraction' _exptl_special_details ; ? ; _diffrn_ambient_temperature 150(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'CrysAlisPro, Oxford Diffraction' _diffrn_measurement_method '\f and \w scans' _diffrn_detector_area_resol_mean 15.9948 _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 17236 _diffrn_reflns_av_R_equivalents 0.0435 _diffrn_reflns_av_sigmaI/netI 0.0739 _diffrn_reflns_limit_h_min -15 _diffrn_reflns_limit_h_max 8 _diffrn_reflns_limit_k_min -15 _diffrn_reflns_limit_k_max 15 _diffrn_reflns_limit_l_min -16 _diffrn_reflns_limit_l_max 17 _diffrn_reflns_theta_min 3.29 _diffrn_reflns_theta_max 25.00 _reflns_number_total 7978 _reflns_number_gt 5743 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'CrysAlisPro,Oxford,Version 1.171.33.42' _computing_cell_refinement 'CrysAlisPro,Oxford,Version 1.171.33.42' _computing_data_reduction 'CrysAlisPro,Oxford,Version 1.171.33.42' _computing_structure_solution 'SHELXS-97 (Sheldrick, 2008)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 2008)' _computing_molecular_graphics 'Bruker SHELXTL and PLATON' _computing_publication_material 'Bruker SHELXTL' _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger.Restraint such as SIMU, DELU, DANG and DFIX were applied to disordered model so that ehanol and DCM molecules have proper geometry.DCM with 0.8 occupancy was refined anisotropically while with 0.2 occupancy was refined isotropically. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0834P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment riding _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 7978 _refine_ls_number_parameters 580 _refine_ls_number_restraints 20 _refine_ls_R_factor_all 0.0835 _refine_ls_R_factor_gt 0.0537 _refine_ls_wR_factor_ref 0.1420 _refine_ls_wR_factor_gt 0.1321 _refine_ls_goodness_of_fit_ref 1.007 _refine_ls_restrained_S_all 1.008 _refine_ls_shift/su_max 0.045 _refine_ls_shift/su_mean 0.001 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Ru1 Ru 0.47922(4) 0.74590(4) 0.76856(3) 0.02152(15) Uani 1 1 d . . . Ru2 Ru 0.17353(4) 0.74635(4) 0.39052(3) 0.02576(16) Uani 1 1 d . . . Cl1 Cl 0.31216(13) 0.70639(14) 0.82902(11) 0.0366(4) Uani 1 1 d . . . Cl2 Cl 0.31032(14) 0.70294(14) 0.30097(12) 0.0402(4) Uani 1 1 d . . . O1 O 0.6262(3) 0.7769(3) 0.7234(3) 0.0252(9) Uani 1 1 d . . . O2 O 0.5595(3) 0.7373(3) 0.8918(3) 0.0302(10) Uani 1 1 d . . . O3 O 0.0809(4) 0.7448(5) 0.2684(3) 0.0519(14) Uani 1 1 d . A . O4 O 0.0577(3) 0.7866(3) 0.4646(3) 0.0313(10) Uani 1 1 d . A . N1 N 0.4405(4) 0.5845(4) 0.6810(4) 0.0256(11) Uani 1 1 d . . . N2 N 0.3938(4) 0.7496(4) 0.6562(3) 0.0208(10) Uani 1 1 d . . . N3 N 0.4974(4) 0.9114(4) 0.8118(3) 0.0263(11) Uani 1 1 d . . . N4 N 0.1040(4) 0.5848(4) 0.3790(3) 0.0271(12) Uani 1 1 d . . . N5 N 0.2601(4) 0.7492(4) 0.5044(3) 0.0207(10) Uani 1 1 d . . . N6 N 0.2700(4) 0.9079(4) 0.4418(3) 0.0249(11) Uani 1 1 d . . . C1 C 0.4905(5) 0.5125(5) 0.6932(5) 0.0334(16) Uani 1 1 d . . . H1 H 0.5364 0.5297 0.7541 0.040 Uiso 1 1 calc R . . C2 C 0.4776(6) 0.4147(5) 0.6203(5) 0.0421(18) Uani 1 1 d . . . H2 H 0.5141 0.3655 0.6310 0.050 Uiso 1 1 calc R . . C3 C 0.4112(5) 0.3887(5) 0.5318(5) 0.0373(17) Uani 1 1 d . . . H3 H 0.4015 0.3216 0.4806 0.045 Uiso 1 1 calc R . . C4 C 0.3593(5) 0.4615(4) 0.5186(4) 0.0261(13) Uani 1 1 d . . . H4 H 0.3134 0.4448 0.4580 0.031 Uiso 1 1 calc R . . C5 C 0.3741(5) 0.5594(4) 0.5941(4) 0.0212(12) Uani 1 1 d . . . C6 C 0.3347(4) 0.6496(4) 0.5843(4) 0.0187(12) Uani 1 1 d . . . C7 C 0.2550(5) 0.6496(4) 0.5140(4) 0.0222(13) Uani 1 1 d . . . C8 C 0.3277(5) 0.8492(4) 0.5697(4) 0.0216(12) Uani 1 1 d . . . C9 C 0.3846(5) 0.8485(4) 0.6549(4) 0.0202(12) Uani 1 1 d . . . C10 C 0.4364(5) 0.9379(4) 0.7479(4) 0.0237(13) Uani 1 1 d . . . C11 C 0.4200(5) 1.0411(4) 0.7764(4) 0.0270(14) Uani 1 1 d . . . H11 H 0.3693 1.0559 0.7351 0.032 Uiso 1 1 calc R . . C12 C 0.4773(6) 1.1206(5) 0.8640(5) 0.0416(17) Uani 1 1 d . . . H12 H 0.4713 1.1928 0.8817 0.050 Uiso 1 1 calc R . . C13 C 0.5432(6) 1.0943(5) 0.9255(5) 0.0442(18) Uani 1 1 d . . . H13 H 0.5830 1.1480 0.9867 0.053 Uiso 1 1 calc R . . C14 C 0.5512(6) 0.9903(5) 0.8979(4) 0.0363(16) Uani 1 1 d . . . H14 H 0.5966 0.9728 0.9415 0.044 Uiso 1 1 calc R . . C15 C 0.0078(5) 0.5081(5) 0.3217(5) 0.0334(16) Uani 1 1 d . . . H15 H -0.0287 0.5253 0.2723 0.040 Uiso 1 1 calc R . . C16 C -0.0398(5) 0.4069(5) 0.3311(5) 0.0388(17) Uani 1 1 d . . . H16 H -0.1078 0.3560 0.2893 0.047 Uiso 1 1 calc R . . C17 C 0.0123(5) 0.3804(5) 0.4018(5) 0.0352(16) Uani 1 1 d . . . H17 H -0.0196 0.3109 0.4098 0.042 Uiso 1 1 calc R . . C18 C 0.1113(5) 0.4557(5) 0.4611(4) 0.0278(14) Uani 1 1 d . . . H18 H 0.1479 0.4386 0.5105 0.033 Uiso 1 1 calc R . . C19 C 0.1574(5) 0.5573(4) 0.4482(4) 0.0232(13) Uani 1 1 d . . . C20 C 0.2830(6) 0.9805(5) 0.3934(5) 0.0317(15) Uani 1 1 d . . . H20 H 0.2344 0.9590 0.3329 0.038 Uiso 1 1 calc R . . C21 C 0.3626(6) 1.0828(5) 0.4276(5) 0.0342(16) Uani 1 1 d . . . H21 H 0.3701 1.1307 0.3909 0.041 Uiso 1 1 calc R . . C22 C 0.4331(5) 1.1166(5) 0.5168(5) 0.0322(15) Uani 1 1 d . . . H22 H 0.4877 1.1887 0.5429 0.039 Uiso 1 1 calc R . . C23 C 0.4223(5) 1.0444(4) 0.5664(4) 0.0262(13) Uani 1 1 d . . . H23 H 0.4717 1.0653 0.6263 0.031 Uiso 1 1 calc R . . C24 C 0.3397(5) 0.9406(4) 0.5301(4) 0.0224(13) Uani 1 1 d . . . C25 C 0.7201(5) 0.7781(5) 0.7675(4) 0.0275(14) Uani 1 1 d . . . C26 C 0.7403(5) 0.7593(5) 0.8547(5) 0.0350(16) Uani 1 1 d . . . C27 C 0.6597(5) 0.7391(5) 0.9104(4) 0.0309(15) Uani 1 1 d . . . C28 C 0.8099(6) 0.8006(6) 0.7133(6) 0.0450(18) Uani 1 1 d . . . H28A H 0.7777 0.7949 0.6483 0.068 Uiso 1 1 calc R . . H28B H 0.8483 0.7461 0.7082 0.068 Uiso 1 1 calc R . . H28C H 0.8630 0.8757 0.7474 0.068 Uiso 1 1 calc R . . C29 C 0.8546(7) 0.7562(8) 0.8888(6) 0.061(2) Uani 1 1 d . . . H29A H 0.8726 0.7840 0.9604 0.073 Uiso 1 1 calc R . . H29B H 0.9109 0.8064 0.8667 0.073 Uiso 1 1 calc R . . C30 C 0.8615(8) 0.6365(9) 0.8499(7) 0.088(4) Uani 1 1 d . . . H30A H 0.8050 0.5862 0.8706 0.132 Uiso 1 1 calc R . . H30B H 0.9356 0.6378 0.8756 0.132 Uiso 1 1 calc R . . H30C H 0.8482 0.6104 0.7791 0.132 Uiso 1 1 calc R . . C31 C 0.6881(6) 0.7217(6) 1.0041(5) 0.0411(18) Uani 1 1 d . . . H31A H 0.7318 0.7933 1.0541 0.062 Uiso 1 1 calc R . . H31B H 0.7316 0.6714 0.9954 0.062 Uiso 1 1 calc R . . H31C H 0.6194 0.6892 1.0240 0.062 Uiso 1 1 calc R . . C32 C -0.0026(7) 0.7786(8) 0.2642(6) 0.068(3) Uani 1 1 d . . . C33 C -0.0545(6) 0.8155(6) 0.3408(5) 0.0415(17) Uani 1 1 d . A . C34 C -0.0229(5) 0.8155(5) 0.4337(5) 0.0323(15) Uani 1 1 d . . . C35 C -0.0206(17) 0.8124(17) 0.1699(14) 0.054(5) Uani 0.50 1 d P A 1 H35A H 0.0519 0.8470 0.1567 0.081 Uiso 0.50 1 calc PR A 1 H35B H -0.0616 0.8651 0.1812 0.081 Uiso 0.50 1 calc PR A 1 H35C H -0.0632 0.7456 0.1142 0.081 Uiso 0.50 1 calc PR A 1 C35' C -0.0681(17) 0.7428(18) 0.1610(13) 0.056(5) Uani 0.50 1 d P A 2 H35D H -0.0950 0.8022 0.1541 0.085 Uiso 0.50 1 calc PR A 2 H35E H -0.1317 0.6751 0.1478 0.085 Uiso 0.50 1 calc PR A 2 H35F H -0.0197 0.7282 0.1151 0.085 Uiso 0.50 1 calc PR A 2 C36 C -0.1589(7) 0.8473(7) 0.3194(7) 0.061(2) Uani 1 1 d . . . H36A H -0.1618 0.9056 0.3781 0.073 Uiso 1 1 calc R A . H36B H -0.1511 0.8796 0.2675 0.073 Uiso 1 1 calc R . . C37 C -0.2654(7) 0.7536(8) 0.2897(8) 0.081(3) Uani 1 1 d . A . H37A H -0.2600 0.6912 0.2371 0.121 Uiso 1 1 calc R . . H37B H -0.3256 0.7775 0.2674 0.121 Uiso 1 1 calc R . . H37C H -0.2812 0.7302 0.3449 0.121 Uiso 1 1 calc R . . C38 C -0.0826(6) 0.8516(6) 0.5111(5) 0.0458(18) Uani 1 1 d . A . H38A H -0.0591 0.8318 0.5665 0.069 Uiso 1 1 calc R . . H38B H -0.1629 0.8145 0.4867 0.069 Uiso 1 1 calc R . . H38C H -0.0652 0.9323 0.5314 0.069 Uiso 1 1 calc R . . C39 C 0.1664(13) 0.8863(12) -0.1326(9) 0.098(4) Uani 0.80 1 d PDU B 3 H39A H 0.1186 0.8122 -0.1357 0.118 Uiso 0.80 1 calc PR B 3 H39B H 0.2445 0.8877 -0.1232 0.118 Uiso 0.80 1 calc PR B 3 Cl3 Cl 0.1325(3) 0.9018(3) -0.2447(4) 0.0882(12) Uani 0.80 1 d PDU B 3 Cl4 Cl 0.1526(4) 0.9832(4) -0.0351(4) 0.149(2) Uani 0.80 1 d PDU B 3 C39' C 0.200(3) 0.941(3) -0.086(3) 0.041(9) Uiso 0.20 1 d PDU C 4 H39P H 0.2514 1.0178 -0.0541 0.049 Uiso 0.20 1 calc PR C 4 H39Q H 0.2455 0.8915 -0.0979 0.049 Uiso 0.20 1 calc PR C 4 Cl3' Cl 0.131(4) 0.931(4) -0.199(3) 0.28(3) Uiso 0.20 1 d PDU C 4 Cl4' Cl 0.117(9) 0.907(18) -0.004(8) 1.2(2) Uiso 0.20 1 d PDU C 4 O5 O 0.4356(7) 0.5720(4) 0.0891(6) 0.118(3) Uani 1 1 d . . . O6 O 0.197(2) 0.4788(14) 0.9104(16) 0.142(11) Uani 0.40 1 d P D 5 O6' O 0.3775(10) 0.5239(8) 0.9283(7) 0.077(3) Uani 0.60 1 d P E 6 O7 O 0.0827(13) 0.5351(12) -0.0266(11) 0.103(5) Uiso 0.50 1 d PD F 7 C40 C 0.163(2) 0.6329(17) 0.0428(17) 0.109(8) Uiso 0.50 1 d PD F 7 H40A H 0.2370 0.6240 0.0437 0.130 Uiso 0.50 1 calc PR F 7 H40B H 0.1456 0.6390 0.1075 0.130 Uiso 0.50 1 calc PR F 7 C41 C 0.170(3) 0.7381(16) 0.027(2) 0.138(11) Uiso 0.50 1 d PD F 7 H41A H 0.2221 0.7512 -0.0157 0.207 Uiso 0.50 1 calc PR F 7 H41B H 0.1959 0.7996 0.0890 0.207 Uiso 0.50 1 calc PR F 7 H41C H 0.0961 0.7333 -0.0034 0.207 Uiso 0.50 1 calc PR F 7 O7' O 0.206(2) 0.7241(18) 0.0794(19) 0.181(10) Uiso 0.50 1 d PD G 8 C40' C 0.1758(17) 0.8041(14) 0.0702(13) 0.066(5) Uiso 0.50 1 d PD G 8 H40C H 0.0943 0.7709 0.0459 0.079 Uiso 0.50 1 calc PR G 8 H40D H 0.2073 0.8193 0.0154 0.079 Uiso 0.50 1 calc PR G 8 C41' C 0.192(2) 0.9115(15) 0.1383(16) 0.108(8) Uiso 0.50 1 d PD G 8 H41D H 0.2560 0.9319 0.1903 0.162 Uiso 0.50 1 calc PR G 8 H41E H 0.1251 0.9100 0.1657 0.162 Uiso 0.50 1 calc PR G 8 H41F H 0.2055 0.9663 0.1056 0.162 Uiso 0.50 1 calc PR G 8 loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Ru1 0.0210(3) 0.0243(3) 0.0204(3) 0.0095(2) -0.0008(2) 0.0091(2) Ru2 0.0264(3) 0.0291(3) 0.0231(3) 0.0089(2) -0.0031(2) 0.0141(2) Cl1 0.0246(8) 0.0541(10) 0.0309(9) 0.0167(8) 0.0035(7) 0.0118(8) Cl2 0.0418(10) 0.0496(10) 0.0336(9) 0.0108(7) 0.0023(8) 0.0275(8) O1 0.020(2) 0.029(2) 0.027(2) 0.0119(18) 0.0006(18) 0.0080(18) O2 0.028(2) 0.041(2) 0.027(2) 0.0160(19) 0.0003(19) 0.017(2) O3 0.052(3) 0.090(4) 0.026(3) 0.018(3) 0.001(2) 0.048(3) O4 0.034(3) 0.033(2) 0.031(2) 0.0144(19) 0.000(2) 0.017(2) N1 0.025(3) 0.025(2) 0.033(3) 0.014(2) 0.002(2) 0.013(2) N2 0.024(3) 0.020(2) 0.019(3) 0.008(2) 0.001(2) 0.009(2) N3 0.031(3) 0.026(3) 0.020(3) 0.008(2) 0.003(2) 0.009(2) N4 0.020(3) 0.032(3) 0.022(3) 0.000(2) 0.000(2) 0.010(2) N5 0.021(3) 0.021(2) 0.022(3) 0.010(2) 0.001(2) 0.010(2) N6 0.030(3) 0.028(3) 0.025(3) 0.011(2) 0.007(2) 0.018(2) C1 0.035(4) 0.025(3) 0.044(4) 0.018(3) -0.003(3) 0.012(3) C2 0.035(4) 0.024(3) 0.071(5) 0.019(3) -0.003(4) 0.016(3) C3 0.031(4) 0.024(3) 0.053(4) 0.007(3) 0.001(3) 0.014(3) C4 0.024(3) 0.023(3) 0.032(3) 0.010(3) -0.001(3) 0.010(3) C5 0.021(3) 0.021(3) 0.023(3) 0.008(2) 0.004(2) 0.007(2) C6 0.018(3) 0.018(3) 0.017(3) 0.005(2) -0.001(2) 0.006(2) C7 0.017(3) 0.021(3) 0.027(3) 0.007(2) 0.004(3) 0.006(2) C8 0.020(3) 0.020(3) 0.024(3) 0.009(2) 0.003(3) 0.004(3) C9 0.022(3) 0.022(3) 0.023(3) 0.012(2) 0.006(2) 0.012(3) C10 0.023(3) 0.022(3) 0.024(3) 0.006(2) 0.000(3) 0.008(3) C11 0.028(3) 0.021(3) 0.029(3) 0.005(3) 0.005(3) 0.009(3) C12 0.050(5) 0.024(3) 0.040(4) -0.003(3) 0.008(4) 0.012(3) C13 0.052(5) 0.033(4) 0.029(4) -0.007(3) -0.005(3) 0.010(3) C14 0.038(4) 0.039(4) 0.021(3) 0.001(3) -0.005(3) 0.011(3) C15 0.027(4) 0.031(3) 0.033(4) -0.001(3) -0.008(3) 0.013(3) C16 0.019(3) 0.027(3) 0.048(4) -0.008(3) -0.008(3) 0.004(3) C17 0.020(3) 0.024(3) 0.051(4) 0.000(3) 0.007(3) 0.005(3) C18 0.022(3) 0.026(3) 0.036(4) 0.010(3) 0.002(3) 0.011(3) C19 0.018(3) 0.021(3) 0.027(3) 0.003(2) -0.003(3) 0.010(2) C20 0.043(4) 0.037(3) 0.033(4) 0.025(3) 0.012(3) 0.024(3) C21 0.049(4) 0.034(3) 0.046(4) 0.030(3) 0.027(3) 0.029(3) C22 0.037(4) 0.017(3) 0.055(4) 0.018(3) 0.024(3) 0.016(3) C23 0.026(3) 0.026(3) 0.031(3) 0.011(3) 0.010(3) 0.013(3) C24 0.026(3) 0.018(3) 0.029(3) 0.010(2) 0.007(3) 0.012(3) C25 0.023(3) 0.029(3) 0.033(4) 0.012(3) 0.004(3) 0.012(3) C26 0.031(4) 0.046(4) 0.031(4) 0.015(3) 0.000(3) 0.018(3) C27 0.033(4) 0.031(3) 0.029(4) 0.008(3) -0.003(3) 0.016(3) C28 0.028(4) 0.056(4) 0.058(5) 0.028(4) 0.009(3) 0.016(4) C29 0.041(5) 0.100(7) 0.051(5) 0.043(5) 0.001(4) 0.025(5) C30 0.090(7) 0.150(10) 0.095(8) 0.072(7) 0.048(6) 0.103(8) C31 0.048(4) 0.062(4) 0.028(4) 0.018(3) 0.003(3) 0.039(4) C32 0.059(6) 0.120(8) 0.044(5) 0.034(5) -0.002(4) 0.055(6) C33 0.037(4) 0.045(4) 0.049(5) 0.021(3) 0.002(3) 0.021(3) C34 0.029(4) 0.021(3) 0.049(4) 0.014(3) 0.007(3) 0.011(3) C35 0.043(12) 0.079(14) 0.052(11) 0.033(12) -0.002(10) 0.033(11) C35' 0.050(13) 0.108(17) 0.030(9) 0.036(12) 0.000(9) 0.042(12) C36 0.049(5) 0.072(5) 0.085(6) 0.047(5) 0.013(5) 0.035(5) C37 0.041(5) 0.098(7) 0.109(8) 0.042(6) -0.007(5) 0.032(5) C38 0.045(4) 0.054(4) 0.056(5) 0.027(4) 0.019(4) 0.030(4) C39 0.085(9) 0.090(9) 0.108(8) 0.003(7) 0.034(8) 0.042(8) Cl3 0.0510(18) 0.0552(17) 0.145(3) 0.037(2) -0.002(2) 0.0037(14) Cl4 0.110(3) 0.109(3) 0.151(4) -0.047(3) 0.024(3) 0.022(3) O5 0.137(7) 0.028(3) 0.166(8) 0.022(4) 0.095(6) -0.017(4) O6 0.19(2) 0.057(10) 0.150(19) 0.063(12) -0.071(17) 0.007(12) O6' 0.108(9) 0.057(6) 0.061(7) 0.039(5) 0.005(6) 0.007(6) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Ru1 N2 1.920(4) . ? Ru1 O1 2.033(4) . ? Ru1 N1 2.040(5) . ? Ru1 N3 2.046(4) . ? Ru1 O2 2.055(4) . ? Ru1 Cl1 2.3833(17) . ? Ru2 N5 1.907(4) . ? Ru2 N6 2.016(5) . ? Ru2 O4 2.032(4) . ? Ru2 N4 2.035(5) . ? Ru2 O3 2.054(4) . ? Ru2 Cl2 2.3982(18) . ? O1 C25 1.304(6) . ? O2 C27 1.277(7) . ? O3 C32 1.278(8) . ? O4 C34 1.291(7) . ? N1 C1 1.345(7) . ? N1 C5 1.361(7) . ? N2 C9 1.369(6) . ? N2 C6 1.377(7) . ? N3 C14 1.346(7) . ? N3 C10 1.359(7) . ? N4 C15 1.353(7) . ? N4 C19 1.373(7) . ? N5 C8 1.365(7) . ? N5 C7 1.367(7) . ? N6 C20 1.357(7) . ? N6 C24 1.377(7) . ? C1 C2 1.375(9) . ? C1 H1 0.9500 . ? C2 C3 1.377(9) . ? C2 H2 0.9500 . ? C3 C4 1.374(7) . ? C3 H3 0.9500 . ? C4 C5 1.391(8) . ? C4 H4 0.9500 . ? C5 C6 1.474(7) . ? C6 C7 1.385(7) . ? C7 C19 1.477(8) . ? C8 C9 1.396(7) . ? C8 C24 1.486(7) . ? C9 C10 1.462(8) . ? C10 C11 1.401(7) . ? C11 C12 1.372(8) . ? C11 H11 0.9500 . ? C12 C13 1.370(9) . ? C12 H12 0.9500 . ? C13 C14 1.366(9) . ? C13 H13 0.9500 . ? C14 H14 0.9500 . ? C15 C16 1.372(9) . ? C15 H15 0.9500 . ? C16 C17 1.374(9) . ? C16 H16 0.9500 . ? C17 C18 1.381(8) . ? C17 H17 0.9500 . ? C18 C19 1.397(8) . ? C18 H18 0.9500 . ? C20 C21 1.359(9) . ? C20 H20 0.9500 . ? C21 C22 1.390(9) . ? C21 H21 0.9500 . ? C22 C23 1.366(8) . ? C22 H22 0.9500 . ? C23 C24 1.389(8) . ? C23 H23 0.9500 . ? C25 C26 1.401(8) . ? C25 C28 1.481(9) . ? C26 C27 1.402(9) . ? C26 C29 1.517(9) . ? C27 C31 1.502(8) . ? C28 H28A 0.9800 . ? C28 H28B 0.9800 . ? C28 H28C 0.9800 . ? C29 C30 1.562(12) . ? C29 H29A 0.9900 . ? C29 H29B 0.9900 . ? C30 H30A 0.9800 . ? C30 H30B 0.9800 . ? C30 H30C 0.9800 . ? C31 H31A 0.9800 . ? C31 H31B 0.9800 . ? C31 H31C 0.9800 . ? C32 C33 1.405(11) . ? C32 C35' 1.530(17) . ? C32 C35 1.608(19) . ? C33 C34 1.395(9) . ? C33 C36 1.547(9) . ? C34 C38 1.477(9) . ? C35 H35A 0.9800 . ? C35 H35B 0.9800 . ? C35 H35C 0.9800 . ? C35' H35D 0.9800 . ? C35' H35E 0.9800 . ? C35' H35F 0.9800 . ? C36 C37 1.481(12) . ? C36 H36A 0.9900 . ? C36 H36B 0.9900 . ? C37 H37A 0.9800 . ? C37 H37B 0.9800 . ? C37 H37C 0.9800 . ? C38 H38A 0.9800 . ? C38 H38B 0.9800 . ? C38 H38C 0.9800 . ? C39 Cl4 1.688(11) . ? C39 Cl3 1.760(13) . ? C39 H39A 0.9900 . ? C39 H39B 0.9900 . ? C39' Cl3' 1.76(2) . ? C39' Cl4' 1.77(2) . ? C39' H39P 0.9900 . ? C39' H39Q 0.9900 . ? O7 C40 1.425(16) . ? C40 C41 1.477(18) . ? C40 H40A 0.9900 . ? C40 H40B 0.9900 . ? C41 H41A 0.9800 . ? C41 H41B 0.9800 . ? C41 H41C 0.9800 . ? O7' C40' 1.27(2) . ? C40' C41' 1.429(16) . ? C40' H40C 0.9900 . ? C40' H40D 0.9900 . ? C41' H41D 0.9800 . ? C41' H41E 0.9800 . ? C41' H41F 0.9800 . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag N2 Ru1 O1 95.36(18) . . ? N2 Ru1 N1 80.72(17) . . ? O1 Ru1 N1 87.21(18) . . ? N2 Ru1 N3 79.85(18) . . ? O1 Ru1 N3 90.47(18) . . ? N1 Ru1 N3 160.12(18) . . ? N2 Ru1 O2 175.67(19) . . ? O1 Ru1 O2 88.91(16) . . ? N1 Ru1 O2 98.75(17) . . ? N3 Ru1 O2 100.95(17) . . ? N2 Ru1 Cl1 88.07(15) . . ? O1 Ru1 Cl1 176.47(11) . . ? N1 Ru1 Cl1 92.55(15) . . ? N3 Ru1 Cl1 90.95(15) . . ? O2 Ru1 Cl1 87.65(13) . . ? N5 Ru2 N6 80.55(18) . . ? N5 Ru2 O4 91.29(18) . . ? N6 Ru2 O4 89.54(18) . . ? N5 Ru2 N4 80.92(18) . . ? N6 Ru2 N4 161.45(18) . . ? O4 Ru2 N4 89.98(18) . . ? N5 Ru2 O3 179.5(2) . . ? N6 Ru2 O3 98.9(2) . . ? O4 Ru2 O3 88.59(17) . . ? N4 Ru2 O3 99.6(2) . . ? N5 Ru2 Cl2 89.85(15) . . ? N6 Ru2 Cl2 89.42(14) . . ? O4 Ru2 Cl2 178.32(11) . . ? N4 Ru2 Cl2 91.42(14) . . ? O3 Ru2 Cl2 90.25(14) . . ? C25 O1 Ru1 126.0(4) . . ? C27 O2 Ru1 127.3(4) . . ? C32 O3 Ru2 126.6(5) . . ? C34 O4 Ru2 126.3(4) . . ? C1 N1 C5 119.0(5) . . ? C1 N1 Ru1 126.3(4) . . ? C5 N1 Ru1 113.3(3) . . ? C9 N2 C6 122.6(4) . . ? C9 N2 Ru1 119.4(4) . . ? C6 N2 Ru1 117.6(3) . . ? C14 N3 C10 118.5(5) . . ? C14 N3 Ru1 127.5(4) . . ? C10 N3 Ru1 113.5(4) . . ? C15 N4 C19 117.4(5) . . ? C15 N4 Ru2 128.9(4) . . ? C19 N4 Ru2 113.1(4) . . ? C8 N5 C7 123.1(4) . . ? C8 N5 Ru2 119.0(3) . . ? C7 N5 Ru2 117.7(4) . . ? C20 N6 C24 118.1(5) . . ? C20 N6 Ru2 126.7(4) . . ? C24 N6 Ru2 114.5(3) . . ? N1 C1 C2 122.2(6) . . ? N1 C1 H1 118.9 . . ? C2 C1 H1 118.9 . . ? C3 C2 C1 119.4(5) . . ? C3 C2 H2 120.3 . . ? C1 C2 H2 120.3 . . ? C4 C3 C2 118.9(6) . . ? C4 C3 H3 120.6 . . ? C2 C3 H3 120.6 . . ? C3 C4 C5 120.1(5) . . ? C3 C4 H4 120.0 . . ? C5 C4 H4 120.0 . . ? N1 C5 C4 120.4(5) . . ? N1 C5 C6 114.6(4) . . ? C4 C5 C6 124.5(5) . . ? N2 C6 C7 117.5(4) . . ? N2 C6 C5 111.6(4) . . ? C7 C6 C5 130.8(5) . . ? N5 C7 C6 117.9(5) . . ? N5 C7 C19 112.2(4) . . ? C6 C7 C19 129.9(5) . . ? N5 C8 C9 117.4(5) . . ? N5 C8 C24 111.8(5) . . ? C9 C8 C24 130.2(5) . . ? N2 C9 C8 117.7(5) . . ? N2 C9 C10 111.7(4) . . ? C8 C9 C10 130.5(5) . . ? N3 C10 C11 119.9(5) . . ? N3 C10 C9 114.7(4) . . ? C11 C10 C9 125.1(5) . . ? C12 C11 C10 119.8(6) . . ? C12 C11 H11 120.1 . . ? C10 C11 H11 120.1 . . ? C13 C12 C11 119.0(6) . . ? C13 C12 H12 120.5 . . ? C11 C12 H12 120.5 . . ? C14 C13 C12 119.4(6) . . ? C14 C13 H13 120.3 . . ? C12 C13 H13 120.3 . . ? N3 C14 C13 122.8(6) . . ? N3 C14 H14 118.6 . . ? C13 C14 H14 118.6 . . ? N4 C15 C16 123.6(6) . . ? N4 C15 H15 118.2 . . ? C16 C15 H15 118.2 . . ? C15 C16 C17 119.0(6) . . ? C15 C16 H16 120.5 . . ? C17 C16 H16 120.5 . . ? C16 C17 C18 119.3(6) . . ? C16 C17 H17 120.4 . . ? C18 C17 H17 120.4 . . ? C17 C18 C19 119.7(6) . . ? C17 C18 H18 120.1 . . ? C19 C18 H18 120.1 . . ? N4 C19 C18 120.9(5) . . ? N4 C19 C7 113.8(5) . . ? C18 C19 C7 124.6(5) . . ? N6 C20 C21 122.8(6) . . ? N6 C20 H20 118.6 . . ? C21 C20 H20 118.6 . . ? C20 C21 C22 119.5(5) . . ? C20 C21 H21 120.3 . . ? C22 C21 H21 120.3 . . ? C23 C22 C21 118.7(6) . . ? C23 C22 H22 120.6 . . ? C21 C22 H22 120.6 . . ? C22 C23 C24 120.7(6) . . ? C22 C23 H23 119.7 . . ? C24 C23 H23 119.7 . . ? N6 C24 C23 120.1(5) . . ? N6 C24 C8 113.0(5) . . ? C23 C24 C8 126.1(5) . . ? O1 C25 C26 127.4(6) . . ? O1 C25 C28 111.9(5) . . ? C26 C25 C28 120.7(5) . . ? C25 C26 C27 123.7(6) . . ? C25 C26 C29 118.2(6) . . ? C27 C26 C29 118.1(6) . . ? O2 C27 C26 126.3(6) . . ? O2 C27 C31 113.0(6) . . ? C26 C27 C31 120.7(6) . . ? C25 C28 H28A 109.5 . . ? C25 C28 H28B 109.5 . . ? H28A C28 H28B 109.5 . . ? C25 C28 H28C 109.5 . . ? H28A C28 H28C 109.5 . . ? H28B C28 H28C 109.5 . . ? C26 C29 C30 112.2(7) . . ? C26 C29 H29A 109.2 . . ? C30 C29 H29A 109.2 . . ? C26 C29 H29B 109.2 . . ? C30 C29 H29B 109.2 . . ? H29A C29 H29B 107.9 . . ? C29 C30 H30A 109.5 . . ? C29 C30 H30B 109.5 . . ? H30A C30 H30B 109.5 . . ? C29 C30 H30C 109.5 . . ? H30A C30 H30C 109.5 . . ? H30B C30 H30C 109.5 . . ? C27 C31 H31A 109.5 . . ? C27 C31 H31B 109.5 . . ? H31A C31 H31B 109.5 . . ? C27 C31 H31C 109.5 . . ? H31A C31 H31C 109.5 . . ? H31B C31 H31C 109.5 . . ? O3 C32 C33 126.7(6) . . ? O3 C32 C35' 113.2(10) . . ? C33 C32 C35' 117.7(10) . . ? O3 C32 C35 111.6(10) . . ? C33 C32 C35 119.2(9) . . ? C35' C32 C35 33.9(8) . . ? C34 C33 C32 123.3(6) . . ? C34 C33 C36 117.8(7) . . ? C32 C33 C36 118.7(6) . . ? O4 C34 C33 127.3(6) . . ? O4 C34 C38 111.4(6) . . ? C33 C34 C38 121.3(6) . . ? C32 C35 H35A 109.5 . . ? C32 C35 H35B 109.5 . . ? C32 C35 H35C 109.5 . . ? C32 C35' H35D 109.5 . . ? C32 C35' H35E 109.5 . . ? H35D C35' H35E 109.5 . . ? C32 C35' H35F 109.5 . . ? H35D C35' H35F 109.5 . . ? H35E C35' H35F 109.5 . . ? C37 C36 C33 114.6(6) . . ? C37 C36 H36A 108.6 . . ? C33 C36 H36A 108.6 . . ? C37 C36 H36B 108.6 . . ? C33 C36 H36B 108.6 . . ? H36A C36 H36B 107.6 . . ? C36 C37 H37A 109.5 . . ? C36 C37 H37B 109.5 . . ? H37A C37 H37B 109.5 . . ? C36 C37 H37C 109.5 . . ? H37A C37 H37C 109.5 . . ? H37B C37 H37C 109.5 . . ? C34 C38 H38A 109.5 . . ? C34 C38 H38B 109.5 . . ? H38A C38 H38B 109.5 . . ? C34 C38 H38C 109.5 . . ? H38A C38 H38C 109.5 . . ? H38B C38 H38C 109.5 . . ? Cl4 C39 Cl3 115.7(7) . . ? Cl4 C39 H39A 108.4 . . ? Cl3 C39 H39A 108.4 . . ? Cl4 C39 H39B 108.4 . . ? Cl3 C39 H39B 108.4 . . ? H39A C39 H39B 107.4 . . ? Cl3' C39' Cl4' 118(3) . . ? Cl3' C39' H39P 107.9 . . ? Cl4' C39' H39P 107.7 . . ? Cl3' C39' H39Q 107.9 . . ? Cl4' C39' H39Q 108.0 . . ? H39P C39' H39Q 107.2 . . ? O7 C40 C41 115.7(17) . . ? O7 C40 H40A 108.3 . . ? C41 C40 H40A 108.3 . . ? O7 C40 H40B 108.3 . . ? C41 C40 H40B 108.3 . . ? H40A C40 H40B 107.4 . . ? O7' C40' C41' 131(2) . . ? O7' C40' H40C 104.5 . . ? C41' C40' H40C 104.5 . . ? O7' C40' H40D 104.5 . . ? C41' C40' H40D 104.5 . . ? H40C C40' H40D 105.7 . . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag N2 Ru1 O1 C25 -175.4(4) . . . . ? N1 Ru1 O1 C25 -95.0(4) . . . . ? N3 Ru1 O1 C25 104.8(4) . . . . ? O2 Ru1 O1 C25 3.8(4) . . . . ? Cl1 Ru1 O1 C25 -9(2) . . . . ? N2 Ru1 O2 C27 162(2) . . . . ? O1 Ru1 O2 C27 -7.2(5) . . . . ? N1 Ru1 O2 C27 79.8(5) . . . . ? N3 Ru1 O2 C27 -97.4(5) . . . . ? Cl1 Ru1 O2 C27 172.0(5) . . . . ? N5 Ru2 O3 C32 -68(22) . . . . ? N6 Ru2 O3 C32 -79.4(8) . . . . ? O4 Ru2 O3 C32 10.0(8) . . . . ? N4 Ru2 O3 C32 99.7(8) . . . . ? Cl2 Ru2 O3 C32 -168.8(7) . . . . ? N5 Ru2 O4 C34 169.2(5) . . . . ? N6 Ru2 O4 C34 88.6(5) . . . . ? N4 Ru2 O4 C34 -109.9(5) . . . . ? O3 Ru2 O4 C34 -10.3(5) . . . . ? Cl2 Ru2 O4 C34 37(4) . . . . ? N2 Ru1 N1 C1 163.3(6) . . . . ? O1 Ru1 N1 C1 67.4(5) . . . . ? N3 Ru1 N1 C1 151.1(6) . . . . ? O2 Ru1 N1 C1 -21.0(6) . . . . ? Cl1 Ru1 N1 C1 -109.0(5) . . . . ? N2 Ru1 N1 C5 -2.5(4) . . . . ? O1 Ru1 N1 C5 -98.4(4) . . . . ? N3 Ru1 N1 C5 -14.7(8) . . . . ? O2 Ru1 N1 C5 173.1(4) . . . . ? Cl1 Ru1 N1 C5 85.1(4) . . . . ? O1 Ru1 N2 C9 -89.2(4) . . . . ? N1 Ru1 N2 C9 -175.5(5) . . . . ? N3 Ru1 N2 C9 0.3(4) . . . . ? O2 Ru1 N2 C9 101(2) . . . . ? Cl1 Ru1 N2 C9 91.6(4) . . . . ? O1 Ru1 N2 C6 97.4(4) . . . . ? N1 Ru1 N2 C6 11.1(4) . . . . ? N3 Ru1 N2 C6 -173.1(4) . . . . ? O2 Ru1 N2 C6 -72(2) . . . . ? Cl1 Ru1 N2 C6 -81.8(4) . . . . ? N2 Ru1 N3 C14 177.3(6) . . . . ? O1 Ru1 N3 C14 -87.4(5) . . . . ? N1 Ru1 N3 C14 -170.4(6) . . . . ? O2 Ru1 N3 C14 1.6(6) . . . . ? Cl1 Ru1 N3 C14 89.4(5) . . . . ? N2 Ru1 N3 C10 5.2(4) . . . . ? O1 Ru1 N3 C10 100.6(4) . . . . ? N1 Ru1 N3 C10 17.5(9) . . . . ? O2 Ru1 N3 C10 -170.4(4) . . . . ? Cl1 Ru1 N3 C10 -82.6(4) . . . . ? N5 Ru2 N4 C15 165.5(5) . . . . ? N6 Ru2 N4 C15 162.7(6) . . . . ? O4 Ru2 N4 C15 74.1(5) . . . . ? O3 Ru2 N4 C15 -14.4(5) . . . . ? Cl2 Ru2 N4 C15 -104.9(5) . . . . ? N5 Ru2 N4 C19 -5.9(4) . . . . ? N6 Ru2 N4 C19 -8.7(8) . . . . ? O4 Ru2 N4 C19 -97.2(4) . . . . ? O3 Ru2 N4 C19 174.2(4) . . . . ? Cl2 Ru2 N4 C19 83.7(4) . . . . ? N6 Ru2 N5 C8 9.1(4) . . . . ? O4 Ru2 N5 C8 -80.2(4) . . . . ? N4 Ru2 N5 C8 -170.0(5) . . . . ? O3 Ru2 N5 C8 -3(22) . . . . ? Cl2 Ru2 N5 C8 98.6(4) . . . . ? N6 Ru2 N5 C7 -167.8(4) . . . . ? O4 Ru2 N5 C7 102.9(4) . . . . ? N4 Ru2 N5 C7 13.1(4) . . . . ? O3 Ru2 N5 C7 -180(100) . . . . ? Cl2 Ru2 N5 C7 -78.4(4) . . . . ? N5 Ru2 N6 C20 166.5(5) . . . . ? O4 Ru2 N6 C20 -102.2(5) . . . . ? N4 Ru2 N6 C20 169.2(5) . . . . ? O3 Ru2 N6 C20 -13.7(5) . . . . ? Cl2 Ru2 N6 C20 76.5(5) . . . . ? N5 Ru2 N6 C24 -4.2(4) . . . . ? O4 Ru2 N6 C24 87.2(4) . . . . ? N4 Ru2 N6 C24 -1.4(8) . . . . ? O3 Ru2 N6 C24 175.7(4) . . . . ? Cl2 Ru2 N6 C24 -94.1(4) . . . . ? C5 N1 C1 C2 0.6(10) . . . . ? Ru1 N1 C1 C2 -164.6(5) . . . . ? N1 C1 C2 C3 -0.1(11) . . . . ? C1 C2 C3 C4 -0.1(11) . . . . ? C2 C3 C4 C5 -0.1(10) . . . . ? C1 N1 C5 C4 -0.8(9) . . . . ? Ru1 N1 C5 C4 166.2(4) . . . . ? C1 N1 C5 C6 -172.7(5) . . . . ? Ru1 N1 C5 C6 -5.7(6) . . . . ? C3 C4 C5 N1 0.5(9) . . . . ? C3 C4 C5 C6 171.6(6) . . . . ? C9 N2 C6 C7 -6.9(8) . . . . ? Ru1 N2 C6 C7 166.3(4) . . . . ? C9 N2 C6 C5 169.9(5) . . . . ? Ru1 N2 C6 C5 -16.9(6) . . . . ? N1 C5 C6 N2 14.3(7) . . . . ? C4 C5 C6 N2 -157.3(6) . . . . ? N1 C5 C6 C7 -169.5(6) . . . . ? C4 C5 C6 C7 19.0(10) . . . . ? C8 N5 C7 C6 -10.8(8) . . . . ? Ru2 N5 C7 C6 166.0(4) . . . . ? C8 N5 C7 C19 166.0(5) . . . . ? Ru2 N5 C7 C19 -17.2(6) . . . . ? N2 C6 C7 N5 17.4(8) . . . . ? C5 C6 C7 N5 -158.6(6) . . . . ? N2 C6 C7 C19 -158.7(6) . . . . ? C5 C6 C7 C19 25.3(11) . . . . ? C7 N5 C8 C9 -7.0(8) . . . . ? Ru2 N5 C8 C9 176.3(4) . . . . ? C7 N5 C8 C24 165.0(5) . . . . ? Ru2 N5 C8 C24 -11.8(6) . . . . ? C6 N2 C9 C8 -10.9(8) . . . . ? Ru1 N2 C9 C8 176.1(4) . . . . ? C6 N2 C9 C10 167.7(5) . . . . ? Ru1 N2 C9 C10 -5.3(7) . . . . ? N5 C8 C9 N2 17.5(8) . . . . ? C24 C8 C9 N2 -152.7(6) . . . . ? N5 C8 C9 C10 -160.7(6) . . . . ? C24 C8 C9 C10 29.1(10) . . . . ? C14 N3 C10 C11 -7.3(9) . . . . ? Ru1 N3 C10 C11 165.5(5) . . . . ? C14 N3 C10 C9 177.6(6) . . . . ? Ru1 N3 C10 C9 -9.5(7) . . . . ? N2 C9 C10 N3 9.7(7) . . . . ? C8 C9 C10 N3 -172.0(6) . . . . ? N2 C9 C10 C11 -165.1(6) . . . . ? C8 C9 C10 C11 13.2(11) . . . . ? N3 C10 C11 C12 8.6(10) . . . . ? C9 C10 C11 C12 -176.9(6) . . . . ? C10 C11 C12 C13 -5.1(10) . . . . ? C11 C12 C13 C14 0.6(11) . . . . ? C10 N3 C14 C13 2.8(10) . . . . ? Ru1 N3 C14 C13 -168.9(6) . . . . ? C12 C13 C14 N3 0.6(12) . . . . ? C19 N4 C15 C16 1.9(9) . . . . ? Ru2 N4 C15 C16 -169.1(5) . . . . ? N4 C15 C16 C17 -0.4(10) . . . . ? C15 C16 C17 C18 -0.4(10) . . . . ? C16 C17 C18 C19 -0.4(9) . . . . ? C15 N4 C19 C18 -2.6(8) . . . . ? Ru2 N4 C19 C18 169.8(4) . . . . ? C15 N4 C19 C7 -173.9(5) . . . . ? Ru2 N4 C19 C7 -1.5(6) . . . . ? C17 C18 C19 N4 1.9(9) . . . . ? C17 C18 C19 C7 172.2(6) . . . . ? N5 C7 C19 N4 11.5(7) . . . . ? C6 C7 C19 N4 -172.2(6) . . . . ? N5 C7 C19 C18 -159.3(5) . . . . ? C6 C7 C19 C18 16.9(10) . . . . ? C24 N6 C20 C21 1.1(9) . . . . ? Ru2 N6 C20 C21 -169.2(5) . . . . ? N6 C20 C21 C22 -1.3(9) . . . . ? C20 C21 C22 C23 2.0(9) . . . . ? C21 C22 C23 C24 -2.5(9) . . . . ? C20 N6 C24 C23 -1.5(8) . . . . ? Ru2 N6 C24 C23 170.0(4) . . . . ? C20 N6 C24 C8 -172.2(5) . . . . ? Ru2 N6 C24 C8 -0.7(6) . . . . ? C22 C23 C24 N6 2.3(8) . . . . ? C22 C23 C24 C8 171.7(6) . . . . ? N5 C8 C24 N6 7.6(7) . . . . ? C9 C8 C24 N6 178.2(6) . . . . ? N5 C8 C24 C23 -162.5(5) . . . . ? C9 C8 C24 C23 8.2(10) . . . . ? Ru1 O1 C25 C26 -0.4(8) . . . . ? Ru1 O1 C25 C28 178.5(4) . . . . ? O1 C25 C26 C27 -2.2(10) . . . . ? C28 C25 C26 C27 179.0(6) . . . . ? O1 C25 C26 C29 175.4(6) . . . . ? C28 C25 C26 C29 -3.4(9) . . . . ? Ru1 O2 C27 C26 7.2(9) . . . . ? Ru1 O2 C27 C31 -175.3(4) . . . . ? C25 C26 C27 O2 -1.5(10) . . . . ? C29 C26 C27 O2 -179.2(6) . . . . ? C25 C26 C27 C31 -178.9(6) . . . . ? C29 C26 C27 C31 3.5(10) . . . . ? C25 C26 C29 C30 -90.1(8) . . . . ? C27 C26 C29 C30 87.7(8) . . . . ? Ru2 O3 C32 C33 -5.6(14) . . . . ? Ru2 O3 C32 C35' -167.3(10) . . . . ? Ru2 O3 C32 C35 156.0(9) . . . . ? O3 C32 C33 C34 -2.8(15) . . . . ? C35' C32 C33 C34 158.2(11) . . . . ? C35 C32 C33 C34 -163.2(10) . . . . ? O3 C32 C33 C36 -176.8(9) . . . . ? C35' C32 C33 C36 -15.8(15) . . . . ? C35 C32 C33 C36 22.8(14) . . . . ? Ru2 O4 C34 C33 6.5(9) . . . . ? Ru2 O4 C34 C38 -173.2(4) . . . . ? C32 C33 C34 O4 2.4(12) . . . . ? C36 C33 C34 O4 176.4(6) . . . . ? C32 C33 C34 C38 -177.9(8) . . . . ? C36 C33 C34 C38 -3.9(10) . . . . ? C34 C33 C36 C37 -86.1(10) . . . . ? C32 C33 C36 C37 88.2(10) . . . . ? _diffrn_measured_fraction_theta_max 0.998 _diffrn_reflns_theta_full 25.00 _diffrn_measured_fraction_theta_full 0.998 _refine_diff_density_max 1.470 _refine_diff_density_min -0.657 _refine_diff_density_rms 0.117